From 142e895b49b46a822027b7cf901d280ce4c34bde Mon Sep 17 00:00:00 2001 From: Michal Keslin Date: Thu, 27 Feb 2025 13:33:04 +0200 Subject: [PATCH] Added thermo for jetfuels --- input/thermo/libraries/JetFuels_CBS-QB3.py | 18623 +++++++++++++++++++ 1 file changed, 18623 insertions(+) create mode 100644 input/thermo/libraries/JetFuels_CBS-QB3.py diff --git a/input/thermo/libraries/JetFuels_CBS-QB3.py b/input/thermo/libraries/JetFuels_CBS-QB3.py new file mode 100644 index 0000000000..ce4f53a251 --- /dev/null +++ b/input/thermo/libraries/JetFuels_CBS-QB3.py @@ -0,0 +1,18623 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "JetFuels" +shortDesc = "" +longDesc = """ +CBS-QB3 1DHR +""" + +entry( + index = 0, + label = "C1CCC2CCCCC2C1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {9,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {10,S} {25,S} {26,S} +6 C u0 p0 c0 {2,S} {7,S} {27,S} {28,S} +7 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +8 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +9 C u0 p0 c0 {4,S} {10,S} {21,S} {22,S} +10 C u0 p0 c0 {5,S} {9,S} {23,S} {24,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96058,0.00159586,0.000309488,-5.14987e-07,2.7898e-10,-25979.8,12.32], Tmin=(10,'K'), Tmax=(476.435,'K')), + NASAPolynomial(coeffs=[-10.5351,0.123296,-7.36668e-05,2.11504e-08,-2.34496e-12,-24598.5,71.5058], Tmin=(476.435,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-216.041,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (681.787,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 18, 'C-C': 11} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 0.05844600 0.69759400 0.32704000 +C -0.05844600 -0.69759400 -0.32704000 +C -1.21390800 1.52618900 0.08942800 +C 1.32474200 1.42592500 -0.15038900 +C 1.21390700 -1.52618900 -0.08942800 +C -1.32474200 -1.42592500 0.15038900 +C -2.59385300 -0.59455000 -0.08131100 +C -2.47835200 0.79487600 0.56046300 +C 2.59385300 0.59455000 0.08131100 +C 2.47835200 -0.79487600 -0.56046300 +H 0.15476500 0.53862300 1.41312500 +H -0.15476500 -0.53862300 -1.41312500 +H -2.75811700 -0.48051600 -1.16070900 +H -3.46903400 -1.12267700 0.31139400 +H -3.36751400 1.39268500 0.33442900 +H -2.44630400 0.68606300 1.65235100 +H -1.12521100 2.49361000 0.59675700 +H -1.30020000 1.74593300 -0.98355100 +H 1.40836600 2.39354700 0.35742000 +H 1.22580400 1.64616900 -1.22217400 +H 2.75811700 0.48051600 1.16070900 +H 3.46903400 1.12267700 -0.31139400 +H 3.36751400 -1.39268500 -0.33442900 +H 2.44630400 -0.68606300 -1.65235100 +H 1.30020000 -1.74593300 0.98355100 +H 1.12521100 -2.49361000 -0.59675700 +H -1.40836600 -2.39354700 -0.35742000 +H -1.22580400 -1.64616900 1.22217400 +""", +) + +entry( + index = 1, + label = "[CH2]C=CC=CC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u1 p0 c0 {5,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.68496,0.0294405,3.58554e-05,-6.55864e-08,2.81033e-11,17683.4,11.0423], Tmin=(10,'K'), Tmax=(810.187,'K')), + NASAPolynomial(coeffs=[2.08007,0.0507646,-2.84345e-05,7.72997e-09,-8.19413e-13,17503.6,15.733], Tmin=(810.187,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (147.011,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-H': 9, 'C-C': 3} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -2.90747000 -0.37897000 -0.40522400 +C -1.56386400 -0.57433700 0.22026500 +C -0.37150900 -0.37036900 -0.41176800 +C 0.89963500 -0.55300500 0.17308700 +C 2.12074400 -0.33506000 -0.50268600 +C 3.35873400 -0.50428100 0.03969900 +H -3.49366400 -1.30615800 -0.38996400 +H -3.49795700 0.36650400 0.14170300 +H -2.82531900 -0.04873200 -1.44351400 +H -1.54918200 -0.90400100 1.25750100 +H -0.39377700 -0.04028200 -1.45039900 +H 0.94321100 -0.88227500 1.20931900 +H 2.05442400 -0.00592300 -1.53868300 +H 4.25818400 -0.31967100 -0.53380400 +H 3.48449900 -0.83042800 1.06677100 +""", +) + +entry( + index = 2, + label = "CCCCC1=[C]CCCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {8,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {9,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {9,S} {21,S} {22,S} +7 C u0 p0 c0 {3,S} {10,S} {23,S} {24,S} +8 C u0 p0 c0 {4,S} {25,S} {26,S} {27,S} +9 C u0 p0 c0 {5,S} {6,S} {10,D} +10 C u1 p0 c0 {7,S} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91394,0.0537371,4.88223e-05,-7.47881e-08,2.48872e-11,12114,15.261], Tmin=(10,'K'), Tmax=(1136.01,'K')), + NASAPolynomial(coeffs=[10.3409,0.0743228,-3.54213e-05,8.13683e-09,-7.31306e-13,7865.23,-28.8381], Tmin=(1136.01,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (100.885,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 17, 'C-C': 9, 'C=C': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.27340000 -2.11399200 3.94477600 +C 1.70998500 -0.18102300 0.14672300 +C 0.74795100 -3.23135500 4.19319100 +C 3.16214600 -0.64596400 0.29811400 +C 0.67386800 -1.32173200 0.21195500 +C 0.13405300 -1.21681000 2.76567100 +C 0.87859200 -4.14662700 2.94575900 +C 4.17106500 0.50335800 0.21985100 +C 0.59488500 -2.02822000 1.54911100 +C 0.88715200 -3.29906200 1.73304300 +H 1.59554000 0.33178400 -0.81597500 +H 1.48504600 0.56928200 0.91458200 +H 0.46547700 -3.83160700 5.06380200 +H 1.72620600 -2.78865200 4.41057800 +H -0.39706900 -1.50799000 4.84789500 +H -1.25008100 -2.56438200 3.73149600 +H 3.38385900 -1.38304400 -0.48325600 +H 3.27812800 -1.17484300 1.25000000 +H -0.31535600 -0.90597600 -0.02109900 +H 0.89744600 -2.05862400 -0.56508200 +H 0.93919500 -0.53617200 3.07250400 +H -0.70730400 -0.57709100 2.47236000 +H 1.79160100 -4.74818700 3.01568600 +H 0.04338400 -4.85744100 2.90519900 +H 3.99579200 1.23895600 1.01152800 +H 5.19761800 0.14169400 0.32571600 +H 4.10181600 1.02867400 -0.73809900 +""", +) + +entry( + index = 3, + label = "C=CC=CC=C", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.76911,0.0210857,6.06117e-05,-1.03708e-07,4.85637e-11,19217.2,9.75687], Tmin=(10,'K'), Tmax=(699.052,'K')), + NASAPolynomial(coeffs=[0.995099,0.0498823,-2.89101e-05,8.11312e-09,-8.84333e-13,19289.3,19.8881], Tmin=(699.052,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (159.759,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-H': 8, 'C-C': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.51904900 -0.25634300 -0.80861500 +C 0.79374100 -0.31774200 -0.49200500 +C -1.57169300 0.39802700 -0.05426800 +C 1.44113800 0.25711600 0.67234700 +C -2.85603800 0.41597400 -0.43419700 +C 2.75369100 0.15360600 0.91872000 +H -1.29728100 0.89971900 0.86916300 +H -0.83853600 -0.74561300 -1.72573400 +H 1.45088900 -0.85269000 -1.17358600 +H 0.82215900 0.80059200 1.38031500 +H -3.61642700 0.91482500 0.15429900 +H -3.18289800 -0.07002200 -1.34821300 +H 3.41625000 -0.37866500 0.24332500 +H 3.20382700 0.59584100 1.79916200 +""", +) + +entry( + index = 4, + label = "CCCCC1=CCCCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {8,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {9,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {9,S} {23,S} {24,S} +7 C u0 p0 c0 {1,S} {10,S} {19,S} {20,S} +8 C u0 p0 c0 {4,S} {25,S} {26,S} {27,S} +9 C u0 p0 c0 {5,S} {6,S} {10,D} +10 C u0 p0 c0 {7,S} {9,D} {28,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94061,0.050959,6.35422e-05,-9.02e-08,3.00766e-11,-16769.4,14.1734], Tmin=(10,'K'), Tmax=(1106.47,'K')), + NASAPolynomial(coeffs=[8.31663,0.0809839,-3.93107e-05,9.2163e-09,-8.46451e-13,-20544.1,-20.0626], Tmin=(1106.47,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-139.251,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (681.787,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 18, 'C-C': 9, 'C=C': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.89785700 -0.13147100 -0.97496600 +C -2.68427900 1.07033400 -0.04935100 +C 1.91554800 0.60972700 0.66696800 +C 2.33685800 -0.19901300 -0.56446900 +C 0.75368000 -0.01768400 1.46621400 +C -1.20212900 1.21578800 0.32091600 +C -2.45272100 -1.42850700 -0.28620600 +C 3.50157000 0.43611700 -1.32938900 +C -0.56185200 -0.09847300 0.72496700 +C -1.14729800 -1.26963800 0.45194800 +H 2.77648700 0.71652400 1.33787800 +H 1.64731100 1.62781000 0.35994300 +H -3.94602100 -0.20468400 -1.28065700 +H -2.31097200 0.01300500 -1.89014500 +H -3.27304800 0.92881700 0.86505500 +H -3.04652700 1.99032100 -0.51858100 +H 2.61533200 -1.21199000 -0.24839100 +H 1.47842200 -0.31927400 -1.23380800 +H -2.36163200 -2.23533400 -1.02299300 +H -3.22833200 -1.76342200 0.41775200 +H 1.04665000 -1.02192300 1.79154600 +H 0.60796600 0.57622500 2.37868200 +H -0.65109800 1.64588400 -0.52680500 +H -1.08813900 1.93799300 1.13893300 +H 4.38738400 0.53536600 -0.69388200 +H 3.78325000 -0.16407700 -2.19901500 +H 3.24057400 1.43689600 -1.68821600 +H -0.66439800 -2.18617800 0.78524000 +""", +) + +entry( + index = 5, + label = "[CH2]CCCC1=CCCCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {8,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {8,S} {23,S} {24,S} +6 C u0 p0 c0 {1,S} {9,S} {19,S} {20,S} +7 C u0 p0 c0 {3,S} {10,S} {17,S} {18,S} +8 C u0 p0 c0 {4,S} {5,S} {9,D} +9 C u0 p0 c0 {6,S} {8,D} {25,S} +10 C u1 p0 c0 {7,S} {26,S} {27,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83209,0.0586577,3.78148e-05,-6.56584e-08,2.22263e-11,8163.25,15.0369], Tmin=(10,'K'), Tmax=(1143.63,'K')), + NASAPolynomial(coeffs=[11.3665,0.0732233,-3.49584e-05,8.04949e-09,-7.2549e-13,3764.1,-34.0224], Tmin=(1143.63,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (68.018,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 17, 'C-C': 9, 'C=C': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.84930600 -0.51824400 0.23519400 +C -2.60934300 0.60474100 -0.77867800 +C 2.06487100 0.58606500 -0.76699800 +C 1.11080700 1.38172800 0.14755000 +C -1.10820700 0.79769100 -1.03249900 +C -2.18210200 -0.18561700 1.57640000 +C 2.35653900 -0.83860700 -0.27230100 +C -0.29126500 0.82355200 0.24517100 +C -0.79829000 0.38851100 1.40394900 +C 3.31130900 -1.58896600 -1.13416800 +H 1.65844400 0.53889200 -1.78299900 +H 3.01018200 1.13566800 -0.84421600 +H -3.92050500 -0.69090500 0.37703500 +H -2.42802600 -1.45141600 -0.15792400 +H -3.12548000 0.39369700 -1.72034100 +H -3.03290700 1.53798000 -0.38822400 +H 1.41949300 -1.39927700 -0.17159700 +H 2.75190400 -0.77151800 0.75821900 +H -2.13144400 -1.08188600 2.20585900 +H -2.80306300 0.52859400 2.13634700 +H 1.54608700 1.44288400 1.15107900 +H 1.05552300 2.41058800 -0.23273800 +H -0.73890800 -0.00383300 -1.68692600 +H -0.93742400 1.72859100 -1.58743000 +H -0.18471200 0.45227300 2.30052600 +H 4.07947200 -1.06837400 -1.69519100 +""", +) + +entry( + index = 6, + label = "C1CCC2CCCC[C]2C1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {7,S} {20,S} {21,S} +6 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +7 C u0 p0 c0 {5,S} {9,S} {22,S} {23,S} +8 C u0 p0 c0 {6,S} {10,S} {24,S} {25,S} +9 C u0 p0 c0 {7,S} {10,S} {26,S} {27,S} +10 C u1 p0 c0 {1,S} {8,S} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88043,0.00700987,0.000285406,-4.86833e-07,2.68288e-10,-2809.08,14.4201], Tmin=(10,'K'), Tmax=(469.065,'K')), + NASAPolynomial(coeffs=[-9.21888,0.118722,-7.18504e-05,2.09505e-08,-2.36293e-12,-1580.26,67.6997], Tmin=(469.065,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-23.4119,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 17, 'C-C': 11} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.11514200 -0.72208800 0.32872400 +C 1.45791700 -1.25086300 -0.21358200 +C -1.05860400 -1.61223400 -0.12592600 +C 2.63145500 -0.31724900 0.10060600 +C -2.42297400 -1.04306100 0.27666400 +C 2.37215100 1.08504200 -0.46006600 +C -2.60710700 0.37002400 -0.28662700 +C 1.06309200 1.66884600 0.09527000 +C -1.48021500 1.30362900 0.18385900 +C -0.10524400 0.73232100 -0.00240100 +H 0.16461300 -0.79813100 1.43551100 +H 1.37580800 -1.36476000 -1.30217000 +H 1.64303900 -2.25118900 0.19301200 +H 3.55914200 -0.72684900 -0.31227600 +H 2.77348500 -0.25626200 1.18780200 +H -0.92694200 -2.62023700 0.28253000 +H -1.02220800 -1.70911400 -1.21864100 +H 2.30642100 1.02748400 -1.55322700 +H 3.20665400 1.75453000 -0.22806200 +H -3.22404300 -1.70090900 -0.07600200 +H -2.50195400 -1.01381100 1.37155800 +H -2.60253600 0.32256200 -1.38223600 +H -3.57829800 0.78021600 0.00827400 +H 1.22597900 1.93080700 1.15943800 +H 0.82601000 2.61667400 -0.40204400 +H -1.63721700 1.51965400 1.25917000 +H -1.55356700 2.27496900 -0.31915800 +""", +) + + + +entry( + index = 7, + label = "C=CC1[CH]CCCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 C u1 p0 c0 {1,S} {5,S} {18,S} +7 C u0 p0 c0 {1,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89985,0.00659778,0.000254485,-5.10406e-07,3.36818e-10,15128.6,14.181], Tmin=(10,'K'), Tmax=(387.841,'K')), + NASAPolynomial(coeffs=[-3.75873,0.085583,-5.09898e-05,1.46686e-08,-1.63521e-12,15722.7,43.8755], Tmin=(387.841,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (125.763,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 13, 'C-C': 7, 'C=C': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.77298300 -0.04934400 0.14105700 +C -0.03436400 1.20216700 -0.29709900 +C -1.45601600 1.20206100 0.27931000 +C -2.22473900 -0.06166700 -0.12506200 +C -1.47334000 -1.33380900 0.31460900 +C -0.03046000 -1.30132000 -0.07290100 +C 2.10752600 -0.10754400 -0.55586600 +C 3.29269000 -0.03167200 0.04191100 +H 0.96512800 0.06110400 1.22501300 +H 0.50738000 2.10255400 0.00781900 +H -0.08892500 1.21956200 -1.39272400 +H -1.40601900 1.26412600 1.37449900 +H -1.99264800 2.09483100 -0.05782500 +H -3.23062800 -0.05398500 0.30651200 +H -2.34577400 -0.07555600 -1.21471800 +H -1.55988600 -1.41822000 1.41429600 +H -1.95943200 -2.22739400 -0.08926300 +H 0.49554600 -2.23115700 -0.26223000 +H 2.06218700 -0.22020400 -1.63859800 +H 4.21878700 -0.07598400 -0.52041500 +H 3.38010500 0.07748400 1.11907400 +""", +) + +entry( + index = 8, + label = "[CH]1CCCC2CCCCC12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {12,S} +3 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {7,S} {19,S} {20,S} +6 C u0 p0 c0 {4,S} {7,S} {21,S} {22,S} +7 C u0 p0 c0 {5,S} {6,S} {23,S} {24,S} +8 C u0 p0 c0 {3,S} {9,S} {15,S} {16,S} +9 C u0 p0 c0 {8,S} {10,S} {25,S} {26,S} +10 C u1 p0 c0 {2,S} {9,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88319,0.00701866,0.000297238,-5.23343e-07,2.98705e-10,-2132.05,14.5944], Tmin=(10,'K'), Tmax=(452.27,'K')), + NASAPolynomial(coeffs=[-8.68926,0.118269,-7.1922e-05,2.10917e-08,-2.39221e-12,-995.393,65.2669], Tmin=(452.27,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-17.7761,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 17, 'C-C': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.06022500 -0.70330800 0.17228600 +C 0.02170600 0.80795000 -0.18230700 +C 1.26535000 -1.38486400 -0.49102600 +C -1.27738000 -1.37260800 -0.17480600 +C -1.15540300 1.50622400 0.51830400 +C -2.46067500 -0.67365800 0.51048800 +C -2.49371200 0.82857100 0.19345500 +C 2.58946000 -0.72455000 -0.08438200 +C 2.58946900 0.78549800 -0.40267900 +C 1.34377200 1.45560700 0.07784500 +H 0.19769000 -0.77236800 1.26202700 +H -0.17432400 0.85475300 -1.27357600 +H 1.28038400 -2.44834100 -0.22666700 +H 1.15043900 -1.33757300 -1.58289200 +H 3.43046500 -1.21226000 -0.58789400 +H 2.74178100 -0.86162300 0.99260900 +H -1.41899600 -1.34830400 -1.26394500 +H -1.24750400 -2.43025400 0.11073000 +H -0.98461200 1.48591200 1.60238700 +H -1.18497700 2.56195100 0.22668600 +H -3.40297200 -1.14379600 0.21043300 +H -2.37715800 -0.81049700 1.59637100 +H -3.30598300 1.31315200 0.74505300 +H -2.71662700 0.96672800 -0.87252600 +H 2.67477100 0.90211800 -1.49943400 +H 3.47869800 1.26552300 0.01745500 +H 1.37611200 2.49001500 0.40600200 +""", +) + +entry( + index = 9, + label = "[CH2]CC1CCCCC1C=C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {5,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {9,S} {21,S} {22,S} +8 C u0 p0 c0 {2,S} {10,D} {23,S} +9 C u1 p0 c0 {7,S} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.61169,0.0557487,5.79152e-05,-9.6591e-08,3.60631e-11,9029.03,14.2435], Tmin=(10,'K'), Tmax=(978.218,'K')), + NASAPolynomial(coeffs=[4.3242,0.0884514,-4.6845e-05,1.20243e-08,-1.20758e-12,7185.56,2.1116], Tmin=(978.218,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (75.1514,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 17, 'C-C': 9, 'C=C': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.64651200 -0.16559000 0.19746900 +C -0.62835700 0.67439000 -0.07858300 +C 0.56886500 -1.53227000 -0.50468700 +C -1.89736100 -0.13009500 0.29177900 +C -0.69410400 -2.31607200 -0.12875000 +C -1.95599900 -1.49264300 -0.40904900 +C 1.96337400 0.58985000 -0.16341500 +C -0.61653400 1.98460100 0.66286500 +C 2.11714600 0.97609800 -1.59459700 +C -0.74172300 3.18968000 0.11343900 +H 0.68530600 -0.34981000 1.28166400 +H -0.66440300 0.88820300 -1.15486100 +H 1.46280300 -2.11702100 -0.25944500 +H 0.58716200 -1.37770000 -1.59077700 +H -1.91692200 -0.28090900 1.37957800 +H -2.78230900 0.46503800 0.04622500 +H -0.72654100 -3.26354600 -0.67667800 +H -0.65950100 -2.57393400 0.93776600 +H -2.05564600 -1.33967800 -1.49134300 +H -2.84922600 -2.03888600 -0.08863100 +H 2.01872600 1.48606200 0.46259000 +H 2.79553800 -0.06042200 0.13498400 +H -0.51818600 1.90822900 1.74655400 +H 1.78851600 1.94485800 -1.94986900 +H 2.51927600 0.28504300 -2.32538100 +H -0.84629300 3.31640700 -0.96021700 +H -0.74767400 4.09286100 0.71367900 +""", +) + +entry( + index = 10, + label = "CCC=C1C=CCCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {7,S} {16,S} {17,S} +5 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {7,D} {9,S} +7 C u0 p0 c0 {4,S} {6,D} {22,S} +8 C u0 p0 c0 {3,S} {9,D} {21,S} +9 C u0 p0 c0 {6,S} {8,D} {23,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82639,0.0371299,7.66645e-05,-1.10446e-07,4.08915e-11,-404.738,14.0234], Tmin=(10,'K'), Tmax=(949.838,'K')), + NASAPolynomial(coeffs=[2.51432,0.077241,-4.12977e-05,1.06839e-08,-1.07999e-12,-1715.63,12.0732], Tmin=(949.838,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-3.26397,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 14, 'C-C': 7, 'C=C': 2} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.01156100 -0.88904300 0.28322600 +C -0.72067900 -0.81644200 -0.54779500 +C -2.98623000 0.23235500 -0.09795300 +C 2.37629200 -0.28039600 -0.61130100 +C 3.37789300 -0.24512200 0.55643100 +C -0.04740200 0.53775500 -0.42300500 +C 1.28274200 0.73801900 -0.46631200 +C -2.28641000 1.56332300 -0.17353100 +C -0.95597600 1.68017400 -0.29247400 +H -1.75674900 -0.79290100 1.34452200 +H -2.48520700 -1.86698700 0.15538100 +H -0.04271500 -1.62008500 -0.25367800 +H -0.96949200 -0.98898000 -1.60402600 +H -3.80646600 0.28426400 0.62684900 +H -3.46092900 0.00827400 -1.06452000 +H 2.92214500 -0.08164300 -1.54375200 +H 1.96535300 -1.28770500 -0.71186800 +H 2.88538200 -0.49000800 1.50118900 +H 4.19012900 -0.96042100 0.39968900 +H 3.82343300 0.74843700 0.66288600 +H -2.89877100 2.45876300 -0.11749200 +H 1.62989100 1.76850300 -0.38693800 +H -0.50451300 2.66872200 -0.30944200 +""", +) + +entry( + index = 11, + label = "CCC(C)C1=C[CH]CCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {8,S} {11,S} +2 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {8,S} {18,S} {19,S} +5 C u0 p0 c0 {3,S} {9,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {20,S} {24,S} {25,S} +7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {4,S} {10,D} +9 C u1 p0 c0 {5,S} {10,S} {26,S} +10 C u0 p0 c0 {8,D} {9,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.67882,0.0549405,5.51724e-05,-8.9384e-08,3.22111e-11,-1845.56,14.5378], Tmin=(10,'K'), Tmax=(1021.76,'K')), + NASAPolynomial(coeffs=[5.39088,0.0854361,-4.42052e-05,1.1087e-08,-1.08952e-12,-4137.15,-3.26057], Tmin=(1021.76,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-15.2426,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 17, 'C-C': 9, 'C=C': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.31497800 0.16158800 -0.77742800 +C -2.06160900 -0.79976200 0.18091300 +C 2.32704900 -0.64062000 0.37948900 +C 1.11067000 -0.79140600 -0.54899700 +C 2.98118400 0.74154700 0.23209500 +C -1.47696000 -0.30885000 -2.23806600 +C -2.11462100 -0.32321600 1.63431800 +C 0.13883100 0.35711800 -0.41053700 +C 1.95605000 1.83588700 0.30705400 +C 0.62481900 1.59329300 0.00729500 +H -1.80334600 1.14067400 -0.69085600 +H 3.05541800 -1.43196600 0.17854800 +H 1.99706300 -0.76489800 1.41676000 +H -3.08293100 -0.92692000 -0.19667400 +H -1.59924600 -1.79268100 0.13333900 +H 3.51465500 0.79562400 -0.73052100 +H 3.74901300 0.88248400 1.00096300 +H 1.45784400 -0.85089600 -1.59226500 +H 0.61120700 -1.74620200 -0.35259100 +H -2.53535300 -0.36657600 -2.50889900 +H -2.60906100 0.65047400 1.71120500 +H -1.11307600 -0.21603500 2.05834500 +H -2.67108400 -1.02771500 2.25871300 +H -1.04313700 -1.30189400 -2.38817900 +H -0.98674000 0.38022300 -2.93071100 +H 2.27374900 2.83459000 0.58598600 +H -0.08017800 2.41782600 0.08717300 +""", +) + +entry( + index = 12, + label = "C=CC1=CCCCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {6,D} {7,S} +6 C u0 p0 c0 {4,S} {5,D} {17,S} +7 C u0 p0 c0 {5,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {19,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91889,0.00508137,0.000227375,-4.22303e-07,2.5588e-10,3505.36,12.8502], Tmin=(10,'K'), Tmax=(424.244,'K')), + NASAPolynomial(coeffs=[-4.44116,0.0838676,-5.10595e-05,1.50296e-08,-1.71234e-12,4215.04,46.0183], Tmin=(424.244,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (29.1192,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 12, 'C-C': 6, 'C=C': 2} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.05997700 -0.00115700 0.53643100 +C -1.24203000 -1.25936400 0.23146200 +C 0.26090600 -0.99801900 0.40240300 +C -1.66989900 1.13464100 -0.41836600 +C 0.70934500 0.30582000 -0.22705300 +C -0.18106200 1.24303300 -0.60015000 +C 2.14059500 0.55273300 -0.41653700 +C 3.14538100 -0.25732600 -0.06476700 +H -3.13204500 -0.20672400 0.46269700 +H -1.86709500 0.31209200 1.56942400 +H -1.55074800 -2.08772500 0.87624000 +H -1.43925300 -1.57365100 -0.80058100 +H -2.06411600 2.09136900 -0.05587400 +H -2.14303000 0.97927900 -1.39929600 +H 0.52205800 -0.98723300 1.46914100 +H 0.82964900 -1.82564100 -0.03415900 +H 0.18921300 2.15409000 -1.06559800 +H 2.38420900 1.50521200 -0.88360400 +H 4.17663500 0.02422000 -0.24148100 +H 2.98125500 -1.21785500 0.40984800 +""", +) + +entry( + index = 13, + label = "CCC[CH]C1=CCCCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {8,S} {21,S} {22,S} +5 C u0 p0 c0 {3,S} {9,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {10,S} {19,S} {20,S} +7 C u0 p0 c0 {3,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {4,S} {9,S} {10,D} +9 C u1 p0 c0 {5,S} {8,S} {26,S} +10 C u0 p0 c0 {6,S} {8,D} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78826,0.0499158,6.9487e-05,-1.035e-07,3.6935e-11,457.809,15.0855], Tmin=(10,'K'), Tmax=(1014.89,'K')), + NASAPolynomial(coeffs=[4.92483,0.0863185,-4.47393e-05,1.12242e-08,-1.10244e-12,-1878.35,-0.787409], Tmin=(1014.89,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (3.94004,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 17, 'C-C': 9, 'C=C': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.89300500 4.36142800 3.22564800 +C 0.46971800 3.78471800 3.61698000 +C 2.94873500 0.01078700 0.14578800 +C 0.70497400 2.42475300 2.94593900 +C 1.68158500 0.20977000 1.00611100 +C -0.95466100 4.59343100 1.71026200 +C 4.00437300 1.10099600 0.34800400 +C 0.40097500 2.42962300 1.45130900 +C 0.87891300 1.41427200 0.62105100 +C -0.38045300 3.45245800 0.92410800 +H -1.67975400 3.65645600 3.52038400 +H -1.08925200 5.29629100 3.75922900 +H 0.54819900 3.67740600 4.70329600 +H 1.25790900 4.48422000 3.31191400 +H 3.38207100 -0.96793200 0.38004000 +H 2.65807200 -0.02814600 -0.91079700 +H 1.96456700 0.24316000 2.06238900 +H 1.05444800 -0.68790200 0.89206700 +H -0.40866900 5.51824800 1.46155700 +H -1.98838200 4.78043900 1.39318400 +H 1.73877300 2.11009600 3.11234800 +H 0.07683400 1.66792400 3.43368400 +H 4.35022300 1.12542700 1.38655800 +H 4.87761900 0.93049100 -0.28770000 +H 3.60263500 2.08959800 0.10977700 +H 0.61263100 1.47934100 -0.43320400 +H -0.57340500 3.44357000 -0.14575600 +""", +) + +entry( + index = 14, + label = "c1ccc2cc3ccccc3cc2c1", + molecule = +""" +1 C u0 p0 c0 {4,B} {5,B} {7,B} +2 C u0 p0 c0 {3,B} {5,B} {9,B} +3 C u0 p0 c0 {2,B} {6,B} {8,B} +4 C u0 p0 c0 {1,B} {6,B} {10,B} +5 C u0 p0 c0 {1,B} {2,B} {17,S} +6 C u0 p0 c0 {3,B} {4,B} {22,S} +7 C u0 p0 c0 {1,B} {11,B} {16,S} +8 C u0 p0 c0 {3,B} {12,B} {18,S} +9 C u0 p0 c0 {2,B} {13,B} {21,S} +10 C u0 p0 c0 {4,B} {14,B} {23,S} +11 C u0 p0 c0 {7,B} {14,B} {15,S} +12 C u0 p0 c0 {8,B} {13,B} {19,S} +13 C u0 p0 c0 {9,B} {12,B} {20,S} +14 C u0 p0 c0 {10,B} {11,B} {24,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {13,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82192,0.0103154,0.00030354,-5.47988e-07,3.05186e-10,23766.6,12.3198], Tmin=(10,'K'), Tmax=(562.969,'K')), + NASAPolynomial(coeffs=[-5.50977,0.11503,-7.78104e-05,2.4803e-08,-2.99613e-12,24208.6,46.5724], Tmin=(562.969,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (197.53,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (582.013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C=C': 7, 'C-H': 10} + +External symmetry: 4, optical isomers: 1 + +Geometry: +C -1.26279800 0.45635000 -0.45864700 +C 1.17610500 0.58605600 -0.53533500 +C 1.26279800 -0.45635000 0.45864700 +C -1.17610500 -0.58605600 0.53533500 +C -0.08420800 1.01253200 -0.96549500 +C 0.08420800 -1.01253200 0.96549500 +C -2.55623000 0.88340700 -0.88999700 +C 2.55623000 -0.88340700 0.88999700 +C 2.38742600 1.14632300 -1.04544400 +C -2.38742600 -1.14632300 1.04544400 +C -3.69041200 0.32055100 -0.37594300 +C 3.69041200 -0.32055100 0.37594300 +C 3.60482800 0.70852900 -0.60533200 +C -3.60482800 -0.70852900 0.60533200 +H -4.66529800 0.65468200 -0.71272000 +H -2.62050200 1.66731100 -1.63746700 +H -0.14944600 1.79697700 -1.71350000 +H 2.62050200 -1.66731100 1.63746700 +H 4.66529800 -0.65468200 0.71272000 +H 4.51579700 1.14295400 -1.00140800 +H 2.32132000 1.93012800 -1.79285600 +H 0.14944600 -1.79697700 1.71350000 +H -2.32132000 -1.93012800 1.79285600 +H -4.51579700 -1.14295400 1.00140800 +""", +) + +entry( + index = 15, + label = "CCC=CCCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {3,S} {7,D} {20,S} +7 C u0 p0 c0 {2,S} {6,D} {21,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.18533,0.0791295,-0.000165267,3.30427e-07,-2.45851e-10,-11905.9,14.3584], Tmin=(10,'K'), Tmax=(472.436,'K')), + NASAPolynomial(coeffs=[0.296122,0.0716777,-4.02794e-05,1.10672e-08,-1.18977e-12,-11276.7,29.8999], Tmin=(472.436,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-99.0125,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (486.397,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C=C': 1, 'C-H': 14} +1D rotors: +pivots: [1, 2], dihedral: [4, 1, 2, 7], rotor symmetry: 1, max scan energy: 20.99 kJ/mol +pivots: [1, 4], dihedral: [2, 1, 4, 14], rotor symmetry: 3, max scan energy: 12.10 kJ/mol +pivots: [2, 7], dihedral: [1, 2, 7, 6], rotor symmetry: 1, max scan energy: 9.88 kJ/mol +pivots: [3, 5], dihedral: [6, 3, 5, 17], rotor symmetry: 3, max scan energy: 12.61 kJ/mol +pivots: [3, 6], dihedral: [5, 3, 6, 7], rotor symmetry: 1, max scan energy: 10.04 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.99143200 0.29987600 0.97882900 +C -1.31493400 -0.56285100 -0.10219500 +C 2.60298900 -0.55296600 -0.44437900 +C -3.49791500 0.46178500 0.75947300 +C 3.37050500 0.77760100 -0.37737700 +C 1.13064300 -0.36873700 -0.68659900 +C 0.15616200 -0.76219800 0.13208000 +H -1.80990400 -0.14879300 1.96271800 +H -1.51017700 1.28380600 0.99880500 +H 3.02855700 -1.16353800 -1.25156900 +H 2.75406200 -1.11547900 0.48279800 +H -1.81536300 -1.54094400 -0.12824300 +H -1.47332900 -0.10717700 -1.08625100 +H -4.00568900 -0.50787100 0.76711500 +H -3.70869000 0.93701000 -0.20370400 +H -3.95015100 1.07970800 1.53992200 +H 4.44100400 0.60812400 -0.23185500 +H 3.00804200 1.39537200 0.44857600 +H 3.24660500 1.35153600 -1.30076100 +H 0.86173100 0.13935300 -1.61388700 +H 0.42621900 -1.26631700 1.06107200 +""", +) + +entry( + index = 16, + label = "[CH]=CCCC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u1 p0 c0 {4,D} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.641,0.0328251,1.1243e-06,-1.62454e-08,6.42223e-12,25060.3,11.1499], Tmin=(10,'K'), Tmax=(1059.35,'K')), + NASAPolynomial(coeffs=[4.62155,0.0382499,-1.9481e-05,4.8551e-09,-4.76773e-13,24340.4,3.94551], Tmin=(1059.35,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (208.342,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (320.107,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 3, 'C-H': 9} +1D rotors: +pivots: [1, 2], dihedral: [3, 1, 2, 4], rotor symmetry: 1, max scan energy: 21.03 kJ/mol +pivots: [1, 3], dihedral: [2, 1, 3, 10], rotor symmetry: 3, max scan energy: 12.09 kJ/mol +pivots: [2, 4], dihedral: [1, 2, 4, 5], rotor symmetry: 3, max scan energy: 7.71 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.11492400 0.22589400 -0.41600700 +C -0.27953400 -1.05068800 -0.21985800 +C -1.89597700 0.62261300 0.83949600 +C 0.52700400 -1.41692300 -1.44400700 +C 0.41270200 -2.51650600 -2.14202300 +H -1.80603800 0.07175900 -1.25149800 +H -0.45338800 1.04841300 -0.71287200 +H 0.40742400 -0.89991700 0.62330200 +H -0.93221400 -1.88663400 0.04745300 +H -1.22315400 0.81207200 1.68173400 +H -2.58851300 -0.16920100 1.14108100 +H -2.48226600 1.53001200 0.67187300 +H 1.26208500 -0.66669900 -1.76462900 +H 0.86105600 -2.96659700 -3.01513300 +""", +) + +entry( + index = 17, + label = "C[C]CCCCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 C u0 p1 c0 {4,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.97495,0.0992185,-0.000250609,4.78845e-07,-3.39406e-10,22397.3,12.7818], Tmin=(10,'K'), Tmax=(471.236,'K')), + NASAPolynomial(coeffs=[1.90274,0.0706504,-3.97677e-05,1.09304e-08,-1.17487e-12,22916.6,21.5857], Tmin=(471.236,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (186.195,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (490.554,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C-H': 14} +1D rotors: +pivots: [1, 2], dihedral: [3, 1, 2, 4], rotor symmetry: 1, max scan energy: 22.35 kJ/mol +pivots: [1, 3], dihedral: [2, 1, 3, 5], rotor symmetry: 1, max scan energy: 22.96 kJ/mol +pivots: [2, 4], dihedral: [1, 2, 4, 7], rotor symmetry: 1, max scan energy: 15.10 kJ/mol +pivots: [3, 5], dihedral: [1, 3, 5, 16], rotor symmetry: 3, max scan energy: 12.14 kJ/mol +* Invalidated! pivots: [4, 7], dihedral: [2, 4, 7, 6], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [6, 7], dihedral: [19, 6, 7, 4], invalidation reason: Significant difference observed between consecutive conformers + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.07507400 -2.95346000 2.29716800 +C 2.53020600 -1.80843200 1.38645600 +C 2.77822200 -4.28410700 2.01049300 +C 1.81474500 -0.49345600 1.71571500 +C 2.32034100 -5.42004400 2.92980800 +C 1.16410800 1.10366300 3.45792400 +C 2.20110500 0.18145700 2.96043600 +H 3.60759400 -1.65488300 1.50326200 +H 2.34955600 -2.07572700 0.33847300 +H 0.98930000 -3.08921000 2.19826300 +H 2.25673000 -2.66135200 3.33954500 +H 3.86125800 -4.14616700 2.11163500 +H 2.60400000 -4.56738500 0.96514200 +H 0.72632600 -0.55254300 1.51935500 +H 2.17791400 0.30417900 1.02661300 +H 1.24673800 -5.60598600 2.82478100 +H 2.51246500 -5.17936600 3.97999200 +H 2.84229300 -6.35356500 2.70238300 +H 0.35791900 1.40262200 2.76536400 +H 1.56507700 1.96585800 3.99688800 +H 0.69986900 0.47317800 4.24122500 +""", +) + +entry( + index = 18, + label = "CC=CCCCCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {11,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {4,S} {8,D} {24,S} +8 C u0 p0 c0 {6,S} {7,D} {23,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.7933,0.113014,-0.000278602,5.06729e-07,-3.40889e-10,-15087.6,14.2324], Tmin=(10,'K'), Tmax=(496.946,'K')), + NASAPolynomial(coeffs=[1.37568,0.0798931,-4.42101e-05,1.19603e-08,-1.268e-12,-14396.8,25.6129], Tmin=(496.946,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-125.481,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 1, 'C-H': 16} +1D rotors: +pivots: [1, 2], dihedral: [3, 1, 2, 4], rotor symmetry: 1, max scan energy: 23.21 kJ/mol +pivots: [1, 3], dihedral: [2, 1, 3, 5], rotor symmetry: 1, max scan energy: 23.23 kJ/mol +pivots: [2, 4], dihedral: [1, 2, 4, 7], rotor symmetry: 1, max scan energy: 20.68 kJ/mol +pivots: [3, 5], dihedral: [1, 3, 5, 17], rotor symmetry: 3, max scan energy: 12.12 kJ/mol +pivots: [4, 7], dihedral: [2, 4, 7, 8], rotor symmetry: 1, max scan energy: 9.98 kJ/mol +pivots: [6, 8], dihedral: [20, 6, 8, 7], rotor symmetry: 3, max scan energy: 8.60 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.82436200 0.65407000 0.37961700 +C -0.41586600 0.28931100 0.86067600 +C -2.90447400 0.47935300 1.45330000 +C 0.66432400 0.46904700 -0.22150300 +C -4.30865300 0.84750700 0.96553000 +C 4.46121400 0.47678300 0.78793000 +C 2.03756400 0.06784500 0.23939600 +C 3.09247000 0.87685400 0.31920300 +H -2.90027900 -0.56026100 1.80272900 +H -2.64816100 1.09321800 2.32519900 +H -1.82972400 1.69445000 0.02908400 +H -0.40880000 -0.75163100 1.20815800 +H -0.15278000 0.90271200 1.73053100 +H -2.08015800 0.03913300 -0.49322300 +H 0.38371900 -0.13382800 -1.09626800 +H 0.67889000 1.51259300 -0.55569800 +H -5.05426200 0.71200400 1.75380600 +H -4.35368700 1.89221900 0.64213800 +H -4.60770600 0.22622500 0.11545400 +H 5.21274800 0.64502900 0.00812600 +H 4.77265400 1.06954300 1.65553100 +H 4.49607200 -0.57862800 1.06904600 +H 2.97374900 1.91856600 0.02107400 +H 2.15397900 -0.97460300 0.53894600 +""", +) + +entry( + index = 19, + label = "[CH2]CC(=C)C=C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {6,D} {9,S} +4 C u1 p0 c0 {1,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {14,S} {15,S} +6 C u0 p0 c0 {3,D} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.62318,0.0344757,1.64146e-05,-4.08241e-08,1.734e-11,29976.2,12.2019], Tmin=(10,'K'), Tmax=(874.239,'K')), + NASAPolynomial(coeffs=[3.35581,0.0474647,-2.60589e-05,6.95892e-09,-7.26328e-13,29573.3,10.8844], Tmin=(874.239,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (249.215,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (353.365,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-C': 3, 'C=C': 2} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [4, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers +pivots: [1, 4], dihedral: [2, 1, 4, 10], rotor symmetry: 2, max scan energy: 3.40 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 6], invalidation reason: Significant difference observed between consecutive conformers + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.08961900 0.07044400 -0.42238300 +C 0.17862800 0.66963600 0.15563200 +C 0.08200000 1.57159900 1.30928300 +C -1.73302200 -0.96032600 0.44749700 +C 1.37865000 0.38682900 -0.37156900 +C -1.03810100 1.93482100 1.94178900 +H -0.84275700 -0.36825900 -1.40264600 +H -1.80825600 0.87129300 -0.64171400 +H 1.03072200 1.97416800 1.65790300 +H -2.77309700 -1.22783300 0.30485100 +H -1.13952900 -1.55099800 1.13372000 +H -2.01360000 1.56109900 1.65341400 +H -1.00712600 2.61570500 2.78425900 +H 1.48507800 -0.26921200 -1.22806100 +H 2.29019100 0.80533400 0.04162900 +""", +) + + +entry( + index = 20, + label = "CCCC1[CH]CC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u1 p0 c0 {1,S} {5,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.51712,0.048974,9.98712e-06,-3.56064e-08,1.39539e-11,15464.2,13.4849], Tmin=(10,'K'), Tmax=(1021.35,'K')), + NASAPolynomial(coeffs=[5.32857,0.0593518,-3.09145e-05,7.84075e-09,-7.80639e-13,14182.8,0.246143], Tmin=(1021.35,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (128.572,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (469.768,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 13, 'C-C': 7} +1D rotors: +pivots: [1, 2], dihedral: [3, 1, 2, 4], rotor symmetry: 1, max scan energy: 19.51 kJ/mol +pivots: [2, 4], dihedral: [1, 2, 4, 6], rotor symmetry: 1, max scan energy: 23.76 kJ/mol +pivots: [4, 6], dihedral: [2, 4, 6, 17], rotor symmetry: 3, max scan energy: 12.12 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.77121700 -0.50008700 0.45375900 +C -0.56078500 -0.41473400 -0.30180700 +C 1.61552800 0.81365300 0.61235500 +C -1.66022100 0.31741800 0.47680700 +C 2.85664400 0.07737400 0.01308800 +C -2.98246800 0.41082000 -0.29008700 +C 1.95874600 -1.09523400 -0.25347300 +H 0.58219900 -0.97555700 1.43052400 +H -0.39325900 0.08560900 -1.26408600 +H -0.89841400 -1.43169900 -0.53994500 +H -1.31453100 1.32646000 0.73079200 +H -1.82624300 -0.19606900 1.43165300 +H 1.25269700 1.62630800 -0.02102500 +H 1.73062900 1.18832300 1.63073300 +H 3.32364600 0.55220900 -0.85901800 +H 3.65849600 -0.11053500 0.74140600 +H -3.37169400 -0.58372900 -0.52964300 +H -2.85518200 0.95074600 -1.23358200 +H -3.74602500 0.93482100 0.29147500 +H 2.12919100 -2.06522900 -0.70695600 +""", +) + +entry( + index = 21, + label = "CCCC1=CCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {3,S} {7,D} +7 C u0 p0 c0 {4,S} {6,D} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94466,0.0354704,3.0381e-05,-4.6175e-08,1.50779e-11,6537.96,11.2744], Tmin=(10,'K'), Tmax=(1161.61,'K')), + NASAPolynomial(coeffs=[8.47604,0.0480869,-2.23519e-05,5.00329e-09,-4.37696e-13,3581.27,-19.461], Tmin=(1161.61,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (54.4601,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (448.981,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 12, 'C-C': 6, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [5, 1, 2, 6], invalidation reason: Significant difference observed between consecutive conformers +pivots: [1, 5], dihedral: [2, 1, 5, 16], rotor symmetry: 3, max scan energy: 12.11 kJ/mol +pivots: [2, 6], dihedral: [1, 2, 6, 3], rotor symmetry: 1, max scan energy: 8.68 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -1.58021400 0.29150000 0.51087600 +C -0.60168100 -0.36550200 -0.46930700 +C 2.09578300 -0.52795500 -0.92509900 +C 2.88037700 0.30901000 0.14697500 +C -3.04446600 -0.02999500 0.20014000 +C 0.83684500 -0.07405100 -0.19727600 +C 1.51279200 0.63961800 0.71626600 +H -1.33974200 -0.03476700 1.52869900 +H -1.42978400 1.37652900 0.49283600 +H 3.54040900 -0.27822500 0.79306000 +H 3.44913600 1.15235700 -0.25699300 +H 2.29341000 -1.60463800 -0.90465300 +H 2.20207900 -0.17311600 -1.95539700 +H -0.74970500 -1.45511000 -0.46474900 +H -0.83932400 -0.05050400 -1.49569800 +H -3.23157200 -1.10760500 0.24257800 +H -3.71773100 0.45135400 0.91447100 +H -3.32228900 0.31425500 -0.80104000 +H 1.20739100 1.24254700 1.56423900 +""", +) + +entry( + index = 22, + label = "CCC1=CCC1", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93207,0.0253276,3.76551e-05,-5.2534e-08,1.78883e-11,9553.56,10.1137], Tmin=(10,'K'), Tmax=(1061.81,'K')), + NASAPolynomial(coeffs=[4.68857,0.0452277,-2.25957e-05,5.47312e-09,-5.20149e-13,8110.43,0.379541], Tmin=(1061.81,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (79.5134,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (374.151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 10, 'C-C': 5, 'C=C': 1} +1D rotors: +pivots: [2, 4], dihedral: [5, 2, 4, 13], rotor symmetry: 3, max scan energy: 12.42 kJ/mol +pivots: [2, 5], dihedral: [4, 2, 5, 1], rotor symmetry: 1, max scan energy: 9.05 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -1.38841300 0.09771000 1.02426800 +C 1.29437500 0.16060500 0.46251800 +C -2.18071000 -0.52295900 -0.18095700 +C 2.24681600 -0.22756800 -0.67172500 +C -0.14208300 -0.12989500 0.17844400 +C -0.82428400 -0.65955100 -0.84845200 +H -1.44130200 -0.47595700 1.95528700 +H -1.62812700 1.14307900 1.24432800 +H 1.58280400 -0.35742800 1.38737800 +H 1.39960700 1.23018300 0.69021500 +H -2.88719600 0.15906100 -0.66427500 +H -2.70049000 -1.45895200 0.04623300 +H 2.00137600 0.31025100 -1.59148800 +H 2.18698300 -1.29823200 -0.88515800 +H 3.28244600 0.00577700 -0.41248200 +H -0.52833600 -1.05017300 -1.81576800 +""", +) + +entry( + index = 23, + label = "C=CC(C)=CCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {3,S} {5,D} {6,S} +5 C u0 p0 c0 {1,S} {4,D} {16,S} +6 C u0 p0 c0 {4,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.5665,0.0396146,4.63673e-05,-9.3023e-08,4.28208e-11,959.839,13.4508], Tmin=(10,'K'), Tmax=(758.733,'K')), + NASAPolynomial(coeffs=[2.11103,0.0645595,-3.70945e-05,1.03143e-08,-1.11433e-12,683.551,16.7945], Tmin=(758.733,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (7.94632,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (440.667,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 12, 'C-C': 4, 'C=C': 2} +1D rotors: +pivots: [1, 2], dihedral: [5, 1, 2, 10], rotor symmetry: 3, max scan energy: 12.55 kJ/mol +pivots: [1, 5], dihedral: [2, 1, 5, 4], rotor symmetry: 1, max scan energy: 18.51 kJ/mol +pivots: [3, 4], dihedral: [13, 3, 4, 5], rotor symmetry: 3, max scan energy: 6.35 kJ/mol +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 29.09 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.08009600 -0.15127400 -0.44394600 +C 2.64275000 -0.07973300 0.98731100 +C 0.51931000 -2.57667900 -1.69959900 +C -0.10296400 -1.40028300 -0.98953300 +C 0.59623300 -0.37414300 -0.46645300 +C -1.56584200 -1.37892800 -0.86894900 +C -2.41856500 -2.29998700 -1.33112600 +H 2.29866300 0.79773500 -0.95146100 +H 2.60840900 -0.92489700 -1.00499900 +H 2.14959700 0.70669300 1.56613800 +H 2.49033100 -1.02501500 1.51454800 +H 3.71469900 0.13576600 0.97597800 +H 0.23939500 -3.51505100 -1.21015300 +H 0.16314400 -2.63801500 -2.73320700 +H 1.60648100 -2.52346800 -1.72330000 +H 0.01995000 0.41026100 0.02424700 +H -1.97227200 -0.51475100 -0.34742000 +H -3.48726600 -2.19046000 -1.19010100 +H -2.08964800 -3.18633700 -1.86113400 +""", +) + +entry( + index = 24, + label = "[CH2]C1CC1CCC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +7 C u1 p0 c0 {2,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.32203,0.056206,-4.95389e-06,-2.80976e-08,1.42184e-11,14223.4,13.78], Tmin=(10,'K'), Tmax=(844.271,'K')), + NASAPolynomial(coeffs=[3.94606,0.0631394,-3.48436e-05,9.3793e-09,-9.87557e-13,13765.6,8.78759], Tmin=(844.271,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (118.187,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (465.61,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 13, 'C-C': 7} +1D rotors: +pivots: [1, 4], dihedral: [2, 1, 4, 5], rotor symmetry: 1, max scan energy: 15.92 kJ/mol +pivots: [2, 7], dihedral: [1, 2, 7, 19], rotor symmetry: 2, max scan energy: 13.95 kJ/mol +pivots: [4, 5], dihedral: [1, 4, 5, 6], rotor symmetry: 1, max scan energy: 22.03 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 16], rotor symmetry: 3, max scan energy: 12.03 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.77418600 -0.45397200 -0.33991300 +C 1.84666800 0.64476900 -0.44302700 +C 2.03491200 -0.73472200 -1.09017000 +C -0.54845200 -0.28927300 -1.05857300 +C -1.57427900 0.54036500 -0.27512700 +C -2.90944000 0.69444200 -1.00861600 +C 2.63311500 1.04852600 0.70954400 +H 0.70078400 -0.90829700 0.64492200 +H 1.60082500 1.43892200 -1.14164200 +H -0.96893200 -1.28221700 -1.26868100 +H -0.37210500 0.17660900 -2.03651800 +H -1.15064900 1.52892600 -0.06574600 +H -1.74490700 0.07043700 0.70074000 +H 2.77484600 -1.38828900 -0.64308900 +H 1.98918400 -0.77959000 -2.17322300 +H -3.36986300 -0.27941100 -1.20293600 +H -2.77595500 1.19413900 -1.97337500 +H -3.61956700 1.28624100 -0.42480400 +H 2.91129700 2.08245100 0.86208300 +H 2.94573800 0.32036300 1.44865900 +""", +) + + +entry( + index = 25, + label = "C=CC(=C)C=C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {5,D} {7,S} +3 C u0 p0 c0 {1,S} {6,D} {8,S} +4 C u0 p0 c0 {1,D} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {9,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86891,0.00805033,0.000171152,-3.50519e-07,2.19047e-10,20484.7,11.5114], Tmin=(10,'K'), Tmax=(524.961,'K')), + NASAPolynomial(coeffs=[1.88281,0.0512643,-3.25619e-05,1.00786e-08,-1.20376e-12,20306.3,16.128], Tmin=(524.961,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (170.275,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (328.422,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-C': 2, 'C=C': 3} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [3, 1, 2, 5], invalidation reason: Significant difference observed between consecutive conformers +pivots: [1, 3], dihedral: [2, 1, 3, 6], rotor symmetry: 1, max scan energy: 25.47 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.00108200 0.53256300 0.11599200 +C -1.45735500 0.28559000 0.21096000 +C 0.88633000 -0.59315700 -0.21170000 +C 0.51825400 1.75046100 0.35061200 +C -2.40509100 1.08457700 -0.27867300 +C 0.50127900 -1.81835200 -0.58014800 +H -1.75177400 -0.63030700 0.71850800 +H 1.94994600 -0.37561100 -0.14767700 +H -0.54305700 -2.09104200 -0.68100600 +H -0.10544000 2.58765500 0.63817200 +H 1.58486900 1.93000400 0.27048900 +H -2.16124800 1.98501200 -0.83237500 +H -3.45678700 0.85555500 -0.14958200 +H 1.22912300 -2.58886800 -0.80476900 +""", +) + +entry( + index = 26, + label = "C=CCC1=CC=CC1", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {6,D} +4 C u0 p0 c0 {2,S} {7,D} {14,S} +5 C u0 p0 c0 {1,S} {8,D} {13,S} +6 C u0 p0 c0 {3,D} {7,S} {15,S} +7 C u0 p0 c0 {4,D} {6,S} {16,S} +8 C u0 p0 c0 {5,D} {17,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.67233,0.0440364,1.04658e-05,-3.32484e-08,1.26097e-11,20046.7,12.1618], Tmin=(10,'K'), Tmax=(1074.17,'K')), + NASAPolynomial(coeffs=[7.46257,0.0498371,-2.54444e-05,6.29852e-09,-6.11348e-13,18083.5,-11.7431], Tmin=(1074.17,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (166.716,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (424.038,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 10, 'C-C': 5, 'C=C': 3} +1D rotors: +pivots: [1, 3], dihedral: [5, 1, 3, 2], rotor symmetry: 1, max scan energy: 10.28 kJ/mol +pivots: [1, 5], dihedral: [3, 1, 5, 8], rotor symmetry: 1, max scan energy: 16.64 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.06428100 -0.41807800 -0.94307000 +C -1.05678200 0.91290500 -0.04758800 +C -0.38063200 -0.34971200 -0.52999400 +C -2.46630100 0.47191700 0.24062600 +C 2.01962400 -0.13819500 0.19288700 +C -1.28670700 -1.34943900 -0.50754700 +C -2.57798400 -0.84118900 -0.03159100 +C 2.90862400 0.85007400 0.21971900 +H -1.02121200 1.70597400 -0.80711400 +H 1.26066900 0.29241700 -1.75564600 +H 1.26419100 -1.41936200 -1.34289200 +H -0.56086200 1.32483500 0.84081700 +H 1.94279800 -0.81240000 1.04407000 +H -3.24382900 1.12830400 0.60682700 +H -1.10027900 -2.37635600 -0.79886900 +H -3.47125400 -1.44338500 0.07693100 +H 3.01183900 1.54489400 -0.60875800 +H 3.56895400 0.99899600 1.06672500 +""", +) + +entry( + index = 27, + label = "C=CCC1=CCC=C1", + molecule = +""" +1 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {12,S} +3 C u0 p0 c0 {1,S} {4,D} {7,S} +4 C u0 p0 c0 {2,S} {3,D} {13,S} +5 C u0 p0 c0 {2,S} {7,D} {15,S} +6 C u0 p0 c0 {1,S} {8,D} {14,S} +7 C u0 p0 c0 {3,S} {5,D} {16,S} +8 C u0 p0 c0 {6,D} {17,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.77561,0.0419822,1.48295e-05,-3.60927e-08,1.30919e-11,19965.4,12.127], Tmin=(10,'K'), Tmax=(1108.57,'K')), + NASAPolynomial(coeffs=[8.60447,0.0474808,-2.36268e-05,5.68632e-09,-5.36321e-13,17486.3,-18.0199], Tmin=(1108.57,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (166.071,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (424.038,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 10, 'C-C': 5, 'C=C': 3} +1D rotors: +pivots: [1, 3], dihedral: [6, 1, 3, 4], rotor symmetry: 1, max scan energy: 10.52 kJ/mol +pivots: [1, 6], dihedral: [3, 1, 6, 8], rotor symmetry: 1, max scan energy: 15.03 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.84269900 -0.82475500 0.61952500 +C -2.82766800 -0.10034300 -0.10001200 +C -0.52684400 -0.38306700 0.17150600 +C -1.72098900 -0.80588300 0.63392000 +C -2.08492800 0.79558200 -1.05421700 +C 1.65185300 0.29638700 1.22413300 +C -0.76296000 0.62201800 -0.88216800 +C 2.82909300 0.71932700 0.77376400 +H -3.48745000 -0.80299800 -0.62736000 +H 0.72779000 -1.62873100 1.35581100 +H 1.39347200 -1.24653000 -0.22972500 +H -3.47594800 0.47154500 0.57810300 +H -1.88274000 -1.54359000 1.40916900 +H 1.20580700 0.78053500 2.09094200 +H -2.56594600 1.46395900 -1.75553500 +H 0.02719200 1.13243600 -1.41860800 +H 3.30380900 0.26507500 -0.09116900 +H 3.36377000 1.53124100 1.25386100 +""", +) + +entry( + index = 28, + label = "C=CC1=CCCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {6,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {4,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94175,0.00366874,0.00019965,-3.67592e-07,2.18763e-10,8537.67,11.9083], Tmin=(10,'K'), Tmax=(433.873,'K')), + NASAPolynomial(coeffs=[-3.91608,0.0760248,-5.01983e-05,1.5847e-08,-1.90879e-12,9220.35,43.266], Tmin=(433.873,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (70.9713,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (403.252,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 10, 'C-C': 5, 'C=C': 2} +1D rotors: +pivots: [4, 6], dihedral: [2, 4, 6, 7], rotor symmetry: 1, max scan energy: 29.24 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.68818500 0.57286900 0.58334900 +C -0.18604400 0.43698800 0.93441700 +C -1.92823500 -0.42039100 -0.58230900 +C 0.41926800 -0.17610200 -0.31640700 +C -0.54328300 -0.63717400 -1.13226100 +C 1.84898100 -0.28767600 -0.55971900 +C 2.81434600 0.12306700 0.27095100 +H -2.34070100 0.38741100 1.43879900 +H -1.88822700 1.59013500 0.23642800 +H -2.35341800 -1.36980000 -0.22768300 +H -2.62936200 -0.03195700 -1.32822500 +H 0.26803000 1.39806300 1.19319200 +H -0.02473200 -0.22729300 1.79311900 +H -0.35398300 -1.15014800 -2.06937600 +H 2.13097500 -0.75198000 -1.50254400 +H 3.86153500 0.00180900 0.02074800 +H 2.59231900 0.58934500 1.22443700 +""", +) + +entry( + index = 29, + label = "C=CCCC1[CH]CCCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +5 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {8,S} {22,S} {23,S} +7 C u0 p0 c0 {3,S} {9,S} {20,S} {21,S} +8 C u1 p0 c0 {1,S} {6,S} {24,S} +9 C u0 p0 c0 {7,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.30768,0.0683602,2.38801e-05,-6.68282e-08,2.74437e-11,9199.38,15.7785], Tmin=(10,'K'), Tmax=(939.996,'K')), + NASAPolynomial(coeffs=[4.7425,0.0876348,-4.73778e-05,1.24333e-08,-1.27587e-12,7808.35,2.98082], Tmin=(939.996,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (76.4754,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (644.372,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 17, 'C=C': 1, 'C-C': 9} +1D rotors: +pivots: [1, 3], dihedral: [2, 1, 3, 7], rotor symmetry: 1, max scan energy: 25.86 kJ/mol +pivots: [3, 7], dihedral: [1, 3, 7, 9], rotor symmetry: 1, max scan energy: 23.32 kJ/mol +pivots: [7, 9], dihedral: [3, 7, 9, 10], rotor symmetry: 1, max scan energy: 19.19 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.09334700 -0.29830100 -0.43507800 +C 0.58828900 0.89108700 0.42193100 +C -0.92452600 0.12259000 -1.51159900 +C 1.71345700 0.48477100 1.38389500 +C 2.90227900 -0.12908400 0.63527800 +C 2.45815500 -1.33993000 -0.20901400 +C -2.24976100 0.70938800 -0.98479200 +C 1.25275200 -1.03346400 -1.03681600 +C -3.05926300 -0.26271200 -0.17260700 +C -3.50454500 -0.05822600 1.06418000 +H -0.42618800 -0.98602000 0.25952900 +H -0.45210900 0.85391500 -2.17777300 +H -1.15385700 -0.75238500 -2.13260600 +H 0.95391700 1.67983100 -0.24877500 +H -0.24582100 1.31594800 0.98793700 +H 2.04042600 1.35522100 1.96217700 +H 1.32559200 -0.24242300 2.10951300 +H 3.68585700 -0.42940900 1.33839200 +H 3.34063300 0.62742800 -0.02647600 +H -2.06645600 1.61618500 -0.40035100 +H -2.84388400 1.01987500 -1.85427600 +H 2.23255900 -2.17302700 0.48314300 +H 3.28073300 -1.69268800 -0.83907000 +H 1.11458100 -1.54413200 -1.98523800 +H -3.29233800 -1.20719400 -0.66456700 +H -3.29898900 0.86566700 1.59702400 +H -4.09466400 -0.80192500 1.58807200 +""", +) + +entry( + index = 30, + label = "C=CCCC1CCCCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {7,S} {20,S} {23,S} +4 C u0 p0 c0 {1,S} {8,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +6 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +7 C u0 p0 c0 {3,S} {6,S} {21,S} {22,S} +8 C u0 p0 c0 {4,S} {9,S} {24,S} {25,S} +9 C u0 p0 c0 {8,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.47625,0.0618859,4.41366e-05,-8.34559e-08,3.16947e-11,-14601.8,14.591], Tmin=(10,'K'), Tmax=(978.328,'K')), + NASAPolynomial(coeffs=[4.35095,0.0900369,-4.76706e-05,1.22533e-08,-1.23341e-12,-16291.3,2.6303], Tmin=(978.328,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-121.364,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (669.315,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 18, 'C=C': 1, 'C-C': 9} +1D rotors: +pivots: [1, 4], dihedral: [2, 1, 4, 8], rotor symmetry: 1, max scan energy: 25.41 kJ/mol +pivots: [4, 8], dihedral: [1, 4, 8, 9], rotor symmetry: 1, max scan energy: 22.78 kJ/mol +pivots: [8, 9], dihedral: [4, 8, 9, 10], rotor symmetry: 1, max scan energy: 18.58 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.13818700 -0.38135100 -0.04707500 +C -1.36272700 -1.25578300 0.28207900 +C -0.54751800 0.76910900 -0.98581500 +C 1.00424600 -1.23788000 -0.61906400 +C -2.53381800 -0.43971300 0.84723300 +C -2.92665500 0.70722000 -0.09354200 +C -1.71717600 1.59143500 -0.42417900 +C 2.36068300 -0.52207200 -0.78935900 +C 2.96829600 -0.06596900 0.50778700 +C 3.34026400 1.17841700 0.79491900 +H 0.21275100 0.06674300 0.89314700 +H -3.33245200 0.28799600 -1.02364800 +H -3.72645100 1.30784500 0.35206600 +H -2.24614700 -0.02384800 1.82158700 +H -3.39346900 -1.09287500 1.03031300 +H -1.07548200 -2.04047200 0.99104900 +H -1.68919900 -1.76960100 -0.63295900 +H 1.15165200 -2.10681100 0.03500800 +H 0.69553900 -1.64049400 -1.59192900 +H -0.83610500 0.34603400 -1.95853300 +H -1.38821000 2.10744800 0.48708000 +H -2.00152400 2.37262800 -1.13695100 +H 0.30497200 1.42849400 -1.17443900 +H 3.05111600 -1.22694700 -1.27093600 +H 2.26671400 0.32826100 -1.47164600 +H 3.10847700 -0.84224700 1.26024500 +H 3.78260800 1.43526100 1.75106200 +H 3.22062500 1.98696100 0.07958300 +""", +) + + +entry( + index = 31, + label = "[CH2]C=CCC1CCCCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {6,S} {18,S} {19,S} +6 C u0 p0 c0 {4,S} {5,S} {20,S} {21,S} +7 C u0 p0 c0 {1,S} {8,S} {22,S} {23,S} +8 C u0 p0 c0 {7,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {10,S} {25,S} +10 C u1 p0 c0 {9,S} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.69261,0.058956,3.95665e-05,-7.12018e-08,2.52206e-11,1409.08,14.0429], Tmin=(10,'K'), Tmax=(1077.9,'K')), + NASAPolynomial(coeffs=[8.28996,0.0789032,-3.96916e-05,9.6702e-09,-9.23802e-13,-1731.91,-18.4542], Tmin=(1077.9,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (11.8267,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (648.529,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 17, 'C=C': 1, 'C-C': 9} +1D rotors: +pivots: [1, 7], dihedral: [2, 1, 7, 8], rotor symmetry: 1, max scan energy: 20.34 kJ/mol +pivots: [7, 8], dihedral: [1, 7, 8, 9], rotor symmetry: 1, max scan energy: 17.76 kJ/mol +* Invalidated! pivots: [9, 10], dihedral: [8, 9, 10, 26], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 10], invalidation reason: Significant difference observed between consecutive conformers + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.20676400 -0.61669200 0.05492900 +C -1.59546300 -0.94094700 0.63232300 +C -0.11943300 0.87108600 -0.32803700 +C -2.72856900 -0.52461400 -0.31657200 +C -1.24893600 1.29419000 -1.27833300 +C -2.63028600 0.95858900 -0.69915600 +C 0.93521800 -1.01258500 1.02050700 +C 1.04767700 -2.48164400 1.27792000 +C 0.99287300 -3.07787000 2.52840800 +C 1.11333800 -4.43229800 2.77736400 +H -0.08076300 -1.20519300 -0.86616400 +H -1.66492300 -2.00859100 0.86188500 +H -1.71106400 -0.41070800 1.58816600 +H -0.17088500 1.47673400 0.58734900 +H 0.85470700 1.08081100 -0.78397100 +H -3.69932500 -0.73407400 0.14452200 +H -2.67958700 -1.13597200 -1.22715200 +H -1.17702700 2.36540700 -1.49345600 +H -1.12500300 0.77576400 -2.23802800 +H -3.41567900 1.21964800 -1.41598700 +H -2.80581600 1.57326700 0.19343000 +H 0.80913600 -0.47589400 1.96863800 +H 1.87870400 -0.65107700 0.58421200 +H 1.19317600 -3.12273000 0.40937500 +H 0.84429500 -2.42044200 3.38443400 +H 1.26525100 -5.14023700 1.96984900 +H 1.05995200 -4.82831100 3.78324400 +""", +) + +entry( + index = 32, + label = "[CH2]C1CCCCC1CC=C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 C u0 p0 c0 {3,S} {5,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {8,S} {21,S} {22,S} +8 C u0 p0 c0 {7,S} {10,D} {23,S} +9 C u1 p0 c0 {2,S} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.48018,0.0630799,3.09294e-05,-6.62373e-08,2.47834e-11,9309.66,14.4172], Tmin=(10,'K'), Tmax=(1024.36,'K')), + NASAPolynomial(coeffs=[5.95052,0.0836496,-4.34375e-05,1.09573e-08,-1.08398e-12,7218.23,-5.29831], Tmin=(1024.36,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (77.448,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (648.529,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 17, 'C=C': 1, 'C-C': 9} +1D rotors: +* Invalidated! pivots: [1, 7], dihedral: [2, 1, 7, 8], invalidation reason: Significant difference observed between consecutive conformers +pivots: [2, 9], dihedral: [1, 2, 9, 24], rotor symmetry: 2, max scan energy: 4.47 kJ/mol +pivots: [7, 8], dihedral: [1, 7, 8, 10], rotor symmetry: 1, max scan energy: 20.11 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.24794100 0.21861300 0.09624900 +C -1.12464200 0.87468500 -0.21367900 +C 0.24809400 -1.27343000 -0.27990500 +C -2.27786700 0.06199500 0.44521500 +C -2.25317400 -1.42013100 0.05242400 +C -0.89643700 -2.05425800 0.37566600 +C 1.40252900 0.97423400 -0.59990500 +C 2.77105300 0.54905900 -0.15079000 +C -1.19200600 2.30348100 0.21302000 +C 3.73828500 0.08496800 -0.93750200 +H 0.40260700 0.29619100 1.18362800 +H -1.27864000 0.82494900 -1.30156800 +H -3.23652400 0.51424400 0.17309600 +H -2.18862100 0.15323600 1.53511300 +H 0.16219700 -1.35793300 -1.37233200 +H 1.21205200 -1.71763900 -0.01546700 +H -2.45141900 -1.51479900 -1.02301500 +H -3.05977500 -1.95386200 0.56611900 +H -0.87453200 -3.09858100 0.04741500 +H -0.75282200 -2.06706200 1.46393100 +H 1.31356700 0.85328000 -1.68631900 +H 1.27974100 2.04529700 -0.39396300 +H 2.96657600 0.64641900 0.91721200 +H -1.76762800 3.03187400 -0.34518600 +H -0.81732900 2.60034900 1.18757900 +H 3.59363300 -0.03135900 -2.00762600 +H 4.71050200 -0.19042800 -0.54397700 +""", +) + + + +entry( + index = 33, + label = "C=CCCC1C[CH]CCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {8,S} {20,S} {21,S} +6 C u0 p0 c0 {4,S} {8,S} {22,S} {23,S} +7 C u0 p0 c0 {3,S} {9,S} {18,S} {19,S} +8 C u1 p0 c0 {5,S} {6,S} {24,S} +9 C u0 p0 c0 {7,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.37796,0.0700477,1.39529e-05,-5.11923e-08,2.00626e-11,9106.11,15.3024], Tmin=(10,'K'), Tmax=(1036.62,'K')), + NASAPolynomial(coeffs=[7.61111,0.0813256,-4.23215e-05,1.06943e-08,-1.05944e-12,6744.87,-12.4283], Tmin=(1036.62,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (75.7351,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (644.372,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 17, 'C=C': 1, 'C-C': 9} +1D rotors: +pivots: [1, 3], dihedral: [2, 1, 3, 7], rotor symmetry: 1, max scan energy: 25.59 kJ/mol +pivots: [3, 7], dihedral: [1, 3, 7, 9], rotor symmetry: 1, max scan energy: 22.75 kJ/mol +pivots: [7, 9], dihedral: [3, 7, 9, 10], rotor symmetry: 1, max scan energy: 18.60 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.05051600 -0.20409900 0.67412500 +C -1.25634700 -0.51470000 1.57890300 +C 0.92790300 -1.38917400 0.63540700 +C -2.23864800 0.66024200 1.66734600 +C -0.53872200 0.20732700 -0.73634500 +C -2.74751100 1.07328700 0.27194500 +C 2.26566900 -1.13139400 -0.08919400 +C -1.62343600 1.23434100 -0.69727800 +C 3.11366000 -0.07847800 0.56819700 +C 3.59024700 1.01381500 -0.02245600 +H 0.47356400 0.65961100 1.10355300 +H 0.43217900 -2.24600500 0.16209900 +H 1.14581400 -1.69607200 1.66627900 +H -1.78016000 -1.39920000 1.18918200 +H -0.90293200 -0.78141700 2.58123900 +H -3.08405400 0.40086900 2.31294400 +H -1.73479400 1.51592200 2.13190600 +H 2.82548400 -2.07579200 -0.10054600 +H 2.09333200 -0.86569500 -1.13670100 +H -0.90694900 -0.70763200 -1.24105900 +H 0.29803900 0.56569200 -1.34242700 +H -3.34355700 1.98901100 0.33472800 +H -3.44014300 0.28756100 -0.08488700 +H -1.70510900 1.95639900 -1.50233400 +H 3.34624700 -0.25056300 1.61922800 +H 3.38589200 1.23072500 -1.06692600 +H 4.20553700 1.72891800 0.51216800 +""", +) + + + +entry( + index = 34, + label = "CC1[CH]CCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u1 p0 c0 {1,S} {4,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93313,0.00412945,0.000179599,-3.27193e-07,1.94411e-10,7329.6,12.014], Tmin=(10,'K'), Tmax=(432.691,'K')), + NASAPolynomial(coeffs=[-2.94629,0.0676845,-4.05819e-05,1.18275e-08,-1.33945e-12,7925.32,39.4446], Tmin=(432.691,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (60.9175,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (403.252,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 11, 'C-C': 6} +1D rotors: +pivots: [1, 5], dihedral: [2, 1, 5, 14], rotor symmetry: 3, max scan energy: 12.83 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.73415600 -0.10251000 0.41478300 +C -0.11100700 1.14288200 0.04917800 +C -1.56986000 0.68011100 0.21025900 +C -1.55358800 -0.78617000 -0.28474600 +C 2.13930600 -0.12295900 -0.20240800 +C -0.15557000 -1.23840800 0.00134800 +H 0.85949100 -0.12036700 1.51312600 +H -2.28062400 1.30760300 -0.33258900 +H -1.85184000 0.70674300 1.26815100 +H 0.08099700 1.41003600 -0.99700600 +H 0.13350500 2.01557000 0.66032300 +H -2.31888400 -1.40671000 0.19795500 +H -1.77430500 -0.83032500 -1.36434400 +H 2.72805900 0.73716300 0.13125900 +H 2.08359700 -0.09448900 -1.29482600 +H 2.68277200 -1.02854100 0.08236400 +H 0.17380800 -2.26943700 -0.05280800 +""", +) + +entry( + index = 35, + label = "CC=C1C[CH]CC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u1 p0 c0 {2,S} {3,S} {17,S} +7 C u0 p0 c0 {4,S} {5,D} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85153,0.0299241,4.96028e-05,-7.26202e-08,2.63869e-11,18417.5,12.0239], Tmin=(10,'K'), Tmax=(980.196,'K')), + NASAPolynomial(coeffs=[3.47704,0.0566346,-2.98088e-05,7.6006e-09,-7.58379e-13,17281.2,7.65217], Tmin=(980.196,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (153.206,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (428.195,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 11, 'C-C': 6, 'C=C': 1} +1D rotors: +pivots: [4, 7], dihedral: [14, 4, 7, 5], rotor symmetry: 3, max scan energy: 4.29 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.46507400 -2.47341500 -0.22029200 +C -0.35232000 -3.89825400 -0.81207300 +C 1.24475600 -2.40467600 -1.98423000 +C 2.68242500 -0.09117400 -0.40023500 +C 0.80436300 -1.77176700 -0.66916100 +C 0.50604200 -3.70787000 -2.02327600 +C 1.43030300 -0.81164800 0.01102100 +H -1.32681600 -4.34545800 -1.03856100 +H 0.13010600 -4.57360300 -0.08537200 +H -0.59346200 -2.45839500 0.86402700 +H -1.33617700 -1.97122600 -0.66047600 +H 0.98482000 -1.76280000 -2.84329700 +H 2.33473800 -2.53345900 -2.03940100 +H 2.48907600 0.97750600 -0.55127800 +H 3.10329400 -0.48379900 -1.32762000 +H 3.45181600 -0.16146200 0.37706100 +H 0.65078900 -4.45787000 -2.79044600 +H 0.99839500 -0.49787400 0.96027000 +""", +) + + +entry( + index = 36, + label = "[CH2]C=C1CCCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {7,S} {16,S} +7 C u1 p0 c0 {6,S} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93029,0.00434154,0.000201608,-3.70487e-07,2.21613e-10,11846.4,13.1817], Tmin=(10,'K'), Tmax=(430.824,'K')), + NASAPolynomial(coeffs=[-3.73775,0.0755866,-4.66236e-05,1.39052e-08,-1.60275e-12,12506.6,43.7132], Tmin=(430.824,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (98.4735,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 11, 'C-C': 6, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 17], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason: Significant difference observed between consecutive conformers + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.58090500 0.85945400 -0.47384600 +C -1.88530300 -0.64209200 -0.32403700 +C -0.22383300 1.02477400 0.23890100 +C -0.50722400 -1.31963400 -0.48547700 +C 0.48432900 -0.28894200 0.00271200 +C 1.84674500 -0.50117500 0.19639700 +C 2.52320000 -1.68364300 -0.00798700 +H -1.47406200 1.11220500 -1.53433200 +H -2.36376400 1.49960200 -0.06077700 +H -2.62542800 -1.00383300 -1.04127200 +H -2.27870500 -0.83948900 0.67896300 +H 0.35161900 1.88570200 -0.11557300 +H -0.38459800 1.18109100 1.31665800 +H -0.43364900 -2.26710200 0.05878900 +H -0.31511700 -1.55722700 -1.54191200 +H 2.42841200 0.35362500 0.53880900 +H 3.58926900 -1.75513200 0.16626500 +H 2.01847900 -2.57967200 -0.34952600 +""", +) + +entry( + index = 37, + label = "[CH2]C1CCCC12CCCC2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {9,S} {24,S} {25,S} +6 C u0 p0 c0 {2,S} {9,S} {18,S} {19,S} +7 C u0 p0 c0 {3,S} {8,S} {14,S} {15,S} +8 C u0 p0 c0 {4,S} {7,S} {16,S} {17,S} +9 C u0 p0 c0 {5,S} {6,S} {20,S} {21,S} +10 C u1 p0 c0 {2,S} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9661,0.0461538,7.54353e-05,-1.0587e-07,3.65987e-11,3789.4,14.8122], Tmin=(10,'K'), Tmax=(1050.15,'K')), + NASAPolynomial(coeffs=[6.69689,0.0818601,-4.14253e-05,1.01253e-08,-9.68488e-13,673.43,-10.6009], Tmin=(1050.15,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (31.6969,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (652.686,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 17, 'C-C': 11} +1D rotors: +pivots: [2, 10], dihedral: [1, 2, 10, 26], rotor symmetry: 2, max scan energy: 4.13 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.04477500 0.04896600 0.22677300 +C -1.29729700 0.86745300 0.20540700 +C 0.81466100 0.03429000 -1.11558600 +C 1.11283200 0.58722100 1.19413700 +C -0.47382700 -1.36023000 0.59464700 +C -2.28967900 -0.08934000 -0.49990400 +C 2.25057100 -0.41589800 -0.75333900 +C 2.43145100 -0.08756000 0.75848400 +C -1.80862900 -1.52853500 -0.17033200 +C -1.24257800 2.23265400 -0.37418300 +H -1.59303300 0.95316200 1.26074300 +H 0.83402500 1.04841800 -1.52628700 +H 0.35308300 -0.60952500 -1.86907900 +H 2.99246500 0.09152200 -1.37443700 +H 2.37993600 -1.48676400 -0.92991000 +H 3.29584300 0.55505500 0.94116100 +H 2.59742400 -1.00485900 1.32967500 +H -2.26098300 0.08864500 -1.57941800 +H -3.31719200 0.09669600 -0.17928700 +H -2.53990500 -2.07619600 0.42864200 +H -1.66537100 -2.10518200 -1.08755500 +H 1.18995400 1.67306000 1.06924700 +H 0.86185900 0.39731800 2.24193900 +H -0.65287500 -1.40174100 1.67473400 +H 0.24403200 -2.15108600 0.36142000 +H -1.36226700 2.38979900 -1.44024300 +H -1.02742400 3.09983100 0.23805200 +""", +) + +entry( + index = 38, + label = "[CH2]CCC1(C=C)CCCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {7,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +7 C u0 p0 c0 {4,S} {9,S} {21,S} {22,S} +8 C u0 p0 c0 {1,S} {10,D} {23,S} +9 C u1 p0 c0 {7,S} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.50892,0.066263,2.43311e-05,-6.02399e-08,2.26422e-11,11746.8,16.036], Tmin=(10,'K'), Tmax=(1051.57,'K')), + NASAPolynomial(coeffs=[8.22026,0.0803267,-4.13542e-05,1.03274e-08,-1.011e-12,8987.51,-15.3389], Tmin=(1051.57,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (97.7328,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (648.529,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 17, 'C=C': 1, 'C-C': 9} +1D rotors: +pivots: [1, 4], dihedral: [2, 1, 4, 7], rotor symmetry: 1, max scan energy: 22.30 kJ/mol +* Invalidated! pivots: [1, 8], dihedral: [2, 1, 8, 10], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [4, 7], dihedral: [1, 4, 7, 9], invalidation reason: Significant difference observed between consecutive conformers +pivots: [7, 9], dihedral: [4, 7, 9, 24], rotor symmetry: 1, max scan energy: 1.19 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.20711400 -0.15474900 -0.36773600 +C -1.29744500 -1.01749600 -1.05005600 +C -0.60026800 -0.29830600 1.13035000 +C 1.22572400 -0.68332300 -0.61259200 +C -2.58423200 -0.86621700 -0.19519100 +C -2.13545300 -0.21827500 1.14332500 +C 1.69018100 -0.67688800 -2.07836100 +C -0.26888200 1.31453500 -0.73918800 +C 3.09515300 -1.13934700 -2.25279000 +C -1.08210500 1.91949000 -1.60088800 +H -1.45359400 -0.75554800 -2.09826800 +H -0.96383900 -2.05996200 -1.03688000 +H -3.05165000 -1.84012700 -0.03038400 +H -3.32841800 -0.24396200 -0.69716000 +H -2.45195900 0.82691700 1.17939300 +H -2.56726800 -0.71504000 2.01518500 +H -0.12429800 0.45508800 1.76460700 +H -0.26738700 -1.28068700 1.48524200 +H 1.92891900 -0.08618800 -0.01767000 +H 1.28670100 -1.70634600 -0.22383600 +H 1.57562700 0.34512300 -2.47842400 +H 1.01899200 -1.29470800 -2.68727600 +H 0.45598500 1.92929100 -0.20385500 +H 3.43783900 -1.54156800 -3.19832400 +H 3.83927600 -0.94913800 -1.48731200 +H -1.83199800 1.38398600 -2.17253100 +H -1.02424700 2.98964700 -1.76652500 +""", +) + +entry( + index = 39, + label = "[CH2]CCCC=CCC=CC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +4 C u0 p0 c0 {7,S} {8,S} {17,S} {18,S} +5 C u0 p0 c0 {9,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {7,D} {23,S} +7 C u0 p0 c0 {4,S} {6,D} {22,S} +8 C u0 p0 c0 {4,S} {9,D} {24,S} +9 C u0 p0 c0 {5,S} {8,D} {25,S} +10 C u1 p0 c0 {3,S} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.36067,0.168355,-0.000585855,1.2526e-06,-9.57868e-10,18413.4,19.0914], Tmin=(10,'K'), Tmax=(432.17,'K')), + NASAPolynomial(coeffs=[2.22847,0.0920804,-5.21344e-05,1.43425e-08,-1.53843e-12,19148.5,27.9913], Tmin=(432.17,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (153.059,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (631.9,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 17, 'C=C': 2, 'C-C': 7} +1D rotors: +pivots: [1, 2], dihedral: [3, 1, 2, 6], rotor symmetry: 1, max scan energy: 20.57 kJ/mol +* Invalidated! pivots: [1, 3], dihedral: [2, 1, 3, 10], invalidation reason: Significant difference observed between consecutive conformers +pivots: [2, 6], dihedral: [1, 2, 6, 7], rotor symmetry: 1, max scan energy: 18.92 kJ/mol +pivots: [3, 10], dihedral: [1, 3, 10, 26], rotor symmetry: 1, max scan energy: 1.07 kJ/mol +pivots: [4, 7], dihedral: [8, 4, 7, 6], rotor symmetry: 1, max scan energy: 12.03 kJ/mol +pivots: [4, 8], dihedral: [7, 4, 8, 9], rotor symmetry: 1, max scan energy: 12.22 kJ/mol +pivots: [5, 9], dihedral: [19, 5, 9, 8], rotor symmetry: 3, max scan energy: 8.52 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.63107400 0.05513900 -0.10868800 +C -1.81078000 -0.57753300 1.03284300 +C -3.94097900 0.71033500 0.35627800 +C -0.93153400 1.43055200 4.30525100 +C -3.31537600 2.99563200 7.01236800 +C -1.26296100 0.42090500 2.01466500 +C -1.49458000 0.42899700 3.32683200 +C -2.00788100 2.22466600 5.00396900 +C -2.24065100 2.21384900 6.31508100 +C -4.71276400 1.35204200 -0.74338300 +H -2.01672100 0.80501800 -0.62288900 +H -2.86062700 -0.71514700 -0.85255100 +H -3.70032800 1.45388100 1.13571100 +H -4.56442700 -0.03695300 0.86476600 +H -0.97456500 -1.12963300 0.58443800 +H -2.42283900 -1.31734200 1.56120000 +H -0.25666600 2.11020100 3.77063100 +H -0.32766700 0.91046700 5.05913900 +H -3.90348900 3.58673400 6.30631600 +H -2.88921600 3.67908400 7.75550900 +H -3.99993400 2.33248900 7.55329500 +H -2.14650000 -0.33172200 3.75526100 +H -0.61484300 1.19154300 1.59415900 +H -2.63841300 2.83470100 4.35769400 +H -1.60753400 1.59582700 6.95173700 +H -4.20140100 1.81727900 -1.57876900 +H -5.78351600 1.49571300 -0.66613800 +""", +) + + +entry( + index = 40, + label = "CC=C(C)C=CC1CCCCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {10,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} +5 C u0 p0 c0 {3,S} {6,S} {20,S} {21,S} +6 C u0 p0 c0 {4,S} {5,S} {22,S} {23,S} +7 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +8 C u0 p0 c0 {11,S} {24,S} {28,S} {29,S} +9 C u0 p0 c0 {7,S} {11,D} {12,S} +10 C u0 p0 c0 {1,S} {12,D} {30,S} +11 C u0 p0 c0 {8,S} {9,D} {31,S} +12 C u0 p0 c0 {9,S} {10,D} {32,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.54015,0.0838845,5.91095e-06,-4.19897e-08,1.51729e-11,-10565.1,14.6783], Tmin=(10,'K'), Tmax=(1210.21,'K')), + NASAPolynomial(coeffs=[16.8453,0.0790674,-3.66544e-05,8.19505e-09,-7.17228e-13,-16653.1,-63.8974], Tmin=(1210.21,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-87.7549,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (764.931,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 2, 'C-H': 20} +1D rotors: +pivots: [1, 10], dihedral: [2, 1, 10, 12], rotor symmetry: 1, max scan energy: 10.72 kJ/mol +pivots: [7, 9], dihedral: [25, 7, 9, 11], rotor symmetry: 2, max scan energy: 6.54 kJ/mol +pivots: [8, 11], dihedral: [24, 8, 11, 9], rotor symmetry: 3, max scan energy: 3.31 kJ/mol +pivots: [9, 12], dihedral: [7, 9, 12, 10], rotor symmetry: 1, max scan energy: 28.02 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -1.14620200 0.17175700 0.27026400 +C -1.90456300 -1.03292700 0.87330100 +C -1.92535900 0.73681500 -0.93955100 +C -3.35747900 -0.68605200 1.22844500 +C -3.37827300 1.08354000 -0.58425400 +C -4.11622700 -0.11800100 0.02146800 +C 2.99587400 -1.03910500 -0.95932200 +C 5.22541300 0.54806300 0.56453500 +C 2.75682600 0.02551300 0.08272600 +C 0.26122300 -0.19826400 -0.10710300 +C 3.74146100 0.68912200 0.71926200 +C 1.36553400 0.35134900 0.41677300 +H -1.10128600 0.95749700 1.03680300 +H -1.89483500 -1.85656100 0.14657600 +H -1.37076300 -1.39308000 1.75826700 +H -1.91654100 -0.00941300 -1.74556800 +H -1.40615700 1.61889600 -1.32708000 +H -3.36351900 0.05415600 2.03912700 +H -3.86903100 -1.57332700 1.61583400 +H -3.90448200 1.44351600 -1.47449800 +H -3.38534700 1.91172400 0.13630900 +H -5.13252400 0.16759700 0.31193200 +H -4.21816000 -0.90080100 -0.74154800 +H 5.67536800 1.50186300 0.26430500 +H 4.05464200 -1.21458900 -1.14277800 +H 2.53240800 -0.76058300 -1.91143100 +H 2.54684800 -1.98947000 -0.65261300 +H 5.68977100 0.27611100 1.51991200 +H 5.51655700 -0.20198500 -0.17101900 +H 0.35147000 -0.97422000 -0.86564400 +H 3.43382800 1.43484600 1.45078400 +H 1.24186700 1.12512800 1.17357300 +""", +) + +entry( + index = 41, + label = "CCC(C)=CC=C1CCCCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {17,S} {18,S} +2 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {9,S} {20,S} {21,S} +5 C u0 p0 c0 {3,S} {9,S} {22,S} {23,S} +6 C u0 p0 c0 {7,S} {10,S} {19,S} {24,S} +7 C u0 p0 c0 {6,S} {25,S} {26,S} {27,S} +8 C u0 p0 c0 {10,S} {28,S} {29,S} {30,S} +9 C u0 p0 c0 {4,S} {5,S} {11,D} +10 C u0 p0 c0 {6,S} {8,S} {12,D} +11 C u0 p0 c0 {9,D} {12,S} {31,S} +12 C u0 p0 c0 {10,D} {11,S} {32,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.50296,0.075375,3.37334e-05,-7.2162e-08,2.59914e-11,-10753.6,16.1254], Tmin=(10,'K'), Tmax=(1085.22,'K')), + NASAPolynomial(coeffs=[9.27388,0.0940523,-4.72995e-05,1.15384e-08,-1.10473e-12,-14358.5,-23.026], Tmin=(1085.22,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-89.3171,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (769.089,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 10, 'C=C': 2, 'C-H': 20} +1D rotors: +pivots: [6, 7], dihedral: [10, 6, 7, 25], rotor symmetry: 3, max scan energy: 11.78 kJ/mol +pivots: [6, 10], dihedral: [7, 6, 10, 8], rotor symmetry: 1, max scan energy: 17.03 kJ/mol +pivots: [8, 10], dihedral: [28, 8, 10, 6], rotor symmetry: 3, max scan energy: 8.10 kJ/mol +* Invalidated! pivots: [11, 12], dihedral: [9, 11, 12, 10], invalidation reason: Significant difference observed between consecutive conformers + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -3.96492700 0.13025400 -0.75708600 +C -3.26624400 1.30947700 -0.06772700 +C -3.07798400 -1.12158300 -0.75941700 +C -1.88359400 1.58438000 -0.69382200 +C -1.69387400 -0.83800800 -1.38189200 +C 2.99324200 0.43079300 1.11716000 +C 3.93241200 1.21556900 0.18136700 +C 3.22189800 -2.01675000 0.43075900 +C -1.02422400 0.34125500 -0.71630100 +C 2.36449900 -0.77704200 0.45583400 +C 0.20317300 0.33200800 -0.15830000 +C 1.13503700 -0.78123200 -0.09845700 +H -3.88776800 2.20901500 -0.12681500 +H -3.13523500 1.08306800 0.99723300 +H -2.93819600 -1.47020800 0.27077400 +H -3.56834800 -1.93455900 -1.30483500 +H -4.20210600 0.40658200 -1.79299300 +H -4.91981900 -0.08415300 -0.26619500 +H 3.56472100 0.09477800 1.99069800 +H -1.37462800 2.39122300 -0.15915600 +H -2.03732600 1.93347900 -1.72596100 +H -1.83532500 -0.60534300 -2.44760000 +H -1.07577600 -1.73565000 -1.33920000 +H 2.22464200 1.10609300 1.49976500 +H 4.39751500 2.05310700 0.70917300 +H 4.73437800 0.58155200 -0.20619400 +H 3.38211600 1.61529300 -0.67399100 +H 4.19177800 -1.82474200 -0.04325000 +H 2.74017200 -2.83359800 -0.11039400 +H 3.43835300 -2.36328200 1.44902200 +H 0.53682800 1.26572100 0.28732600 +H 0.80879700 -1.71289000 -0.55216000 +""", +) + +entry( + index = 42, + label = "CC1[CH]CCC1C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {14,S} {18,S} {19,S} +7 C u1 p0 c0 {2,S} {4,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.68834,0.0272795,0.000101877,-1.73566e-07,8.44271e-11,2980.53,12.4296], Tmin=(10,'K'), Tmax=(646.023,'K')), + NASAPolynomial(coeffs=[-1.58971,0.0749134,-4.3445e-05,1.22299e-08,-1.33873e-12,3350.44,33.172], Tmin=(646.023,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (24.7439,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (473.925,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C-H': 13} +1D rotors: +pivots: [1, 5], dihedral: [2, 1, 5, 15], rotor symmetry: 3, max scan energy: 12.13 kJ/mol +pivots: [2, 6], dihedral: [1, 2, 6, 14], rotor symmetry: 3, max scan energy: 12.02 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.09414200 0.65823900 -0.35719900 +C -0.63778400 -0.49357600 0.38686700 +C 1.57581700 0.44877300 0.01511600 +C 1.75369300 -1.08501100 0.05611100 +C -0.43809800 2.05781300 -0.05542700 +C -1.98145200 -0.90437100 -0.23156900 +C 0.39177100 -1.58314900 0.42669300 +H -0.01351500 0.46591500 -1.43406000 +H -0.84389000 -0.14630100 1.41729300 +H 2.25939700 0.94430300 -0.67926400 +H 1.76079700 0.86897000 1.01089900 +H 2.53794300 -1.40423100 0.75381300 +H 2.06352200 -1.46536900 -0.93145200 +H -1.84557400 -1.24736700 -1.26171300 +H -0.34438800 2.28859700 1.01115600 +H -1.49328700 2.15577800 -0.32687900 +H 0.11532200 2.82099700 -0.61080000 +H -2.44175000 -1.71927900 0.33450900 +H -2.68806700 -0.06897800 -0.23997900 +H 0.17354000 -2.60585300 0.71124900 +""", +) + +entry( + index = 43, + label = "[CH2]CC(C)C=C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u1 p0 c0 {2,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.60743,0.0419614,6.21749e-07,-1.87975e-08,7.12927e-12,16268.8,12.2846], Tmin=(10,'K'), Tmax=(1145.56,'K')), + NASAPolynomial(coeffs=[6.82027,0.0450129,-2.20591e-05,5.27582e-09,-4.97426e-13,14596.4,-7.73895], Tmin=(1145.56,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (135.26,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (399.095,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'C-H': 11, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [3, 1, 2, 5], invalidation reason: Significant difference observed between consecutive conformers +pivots: [1, 3], dihedral: [2, 1, 3, 10], rotor symmetry: 3, max scan energy: 12.61 kJ/mol +* Invalidated! pivots: [1, 4], dihedral: [2, 1, 4, 6], invalidation reason: Significant difference observed between consecutive conformers +pivots: [2, 5], dihedral: [1, 2, 5, 14], rotor symmetry: 2, max scan energy: 2.49 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.02929200 -0.36554700 0.49551700 +C -1.34203900 0.24726300 0.11382400 +C -0.02943500 -1.90172200 0.41890600 +C 1.13007000 0.16562000 -0.38474900 +C -1.43745600 1.72128000 0.29472800 +C 2.19818800 0.84077900 0.03022400 +H 0.24867400 -0.07742000 1.53028900 +H -1.55258200 -0.02511100 -0.93731000 +H -2.12775500 -0.25157400 0.69538700 +H -0.81273800 -2.29554800 1.07329600 +H 0.92217100 -2.34604400 0.71986200 +H -0.24727700 -2.23502400 -0.60122200 +H 1.01780700 -0.04464500 -1.44917000 +H -0.56407000 2.35078200 0.17810700 +H -2.40116000 2.20101100 0.41376100 +H 2.95988000 1.18412700 -0.66107500 +H 2.35083800 1.07260400 1.08021700 +""", +) + +entry( + index = 44, + label = "C=[C]CCCC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,D} {16,S} {17,S} +6 C u1 p0 c0 {3,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.34028,0.065557,-0.000156074,3.31298e-07,-2.54577e-10,20119.9,12.6022], Tmin=(10,'K'), Tmax=(458.412,'K')), + NASAPolynomial(coeffs=[0.795181,0.0577816,-3.25212e-05,8.93375e-09,-9.5938e-13,20668.3,26.3319], Tmin=(458.412,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (167.271,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (394.937,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'C-H': 11, 'C=C': 1} +1D rotors: +pivots: [1, 2], dihedral: [3, 1, 2, 4], rotor symmetry: 1, max scan energy: 23.18 kJ/mol +* Invalidated! pivots: [1, 3], dihedral: [2, 1, 3, 6], invalidation reason: Significant difference observed between consecutive conformers +pivots: [2, 4], dihedral: [1, 2, 4, 13], rotor symmetry: 3, max scan energy: 12.12 kJ/mol +pivots: [3, 6], dihedral: [1, 3, 6, 5], rotor symmetry: 1, max scan energy: 4.90 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.02251200 0.00540000 0.28073200 +C -1.40125000 -0.31465400 -0.30693100 +C 1.07943600 0.10278500 -0.80004600 +C -2.49771600 -0.41264900 0.75775300 +C 3.04016700 0.64191600 0.85758100 +C 2.41885500 0.40948100 -0.27056600 +H -0.06675600 0.95175800 0.83110200 +H 0.25721700 -0.76614900 1.00662700 +H -1.67029100 0.45647700 -1.03869500 +H -1.34697900 -1.25792400 -0.86352900 +H 1.12267000 -0.84072000 -1.35948100 +H 0.80012600 0.86959200 -1.53423200 +H -2.59954200 0.52752500 1.30842300 +H -2.27389500 -1.19926300 1.48485400 +H -3.46819600 -0.64149500 0.30923200 +H 4.10698800 0.84742200 0.89982000 +H 2.51758100 0.64162000 1.81930200 +""", +) + +entry( + index = 45, + label = "[CH2]CCCC(=C)CCC1CCCCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {7,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {9,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {7,S} {24,S} {25,S} +7 C u0 p0 c0 {3,S} {6,S} {26,S} {27,S} +8 C u0 p0 c0 {10,S} {11,S} {28,S} {29,S} +9 C u0 p0 c0 {4,S} {12,S} {32,S} {33,S} +10 C u0 p0 c0 {8,S} {12,S} {34,S} {35,S} +11 C u0 p0 c0 {8,S} {13,S} {30,S} {31,S} +12 C u0 p0 c0 {9,S} {10,S} {14,D} +13 C u1 p0 c0 {11,S} {36,S} {37,S} +14 C u0 p0 c0 {12,D} {38,S} {39,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {13,S} +37 H u0 p0 c0 {13,S} +38 H u0 p0 c0 {14,S} +39 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.68923,0.143792,-0.000395917,1.17061e-06,-1.13268e-09,-3613.29,20.8045], Tmin=(10,'K'), Tmax=(394.659,'K')), + NASAPolynomial(coeffs=[-9.32445,0.165685,-9.95507e-05,2.87941e-08,-3.21851e-12,-1887.26,77.4477], Tmin=(394.659,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-30.0971,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (956.164,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 13, 'C-H': 25, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 4], dihedral: [2, 1, 4, 9], invalidation reason: +* Invalidated! pivots: [4, 9], dihedral: [1, 4, 9, 12], invalidation reason: +* Invalidated! pivots: [8, 10], dihedral: [11, 8, 10, 12], invalidation reason: +* Invalidated! pivots: [8, 11], dihedral: [10, 8, 11, 13], invalidation reason: +* Invalidated! pivots: [9, 12], dihedral: [4, 9, 12, 10], invalidation reason: +* Invalidated! pivots: [10, 12], dihedral: [8, 10, 12, 9], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [11, 13], dihedral: [8, 11, 13, 36], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.53470500 -0.11574200 -0.37566900 +C 2.28652100 1.22618600 -0.29504400 +C 2.51685600 -1.25025400 -0.72389400 +C 0.36389100 -0.08187300 -1.37280000 +C 3.47736600 1.16967000 0.67350500 +C 4.44272000 0.03013500 0.32172100 +C 3.70751100 -1.31452900 0.24313400 +C -3.30872000 -1.06850000 -0.56007900 +C -0.79911900 0.86831800 -1.01245800 +C -2.16398100 -0.79617700 0.43710400 +C -4.50622900 -0.11816700 -0.40749500 +C -1.49943800 0.55855000 0.29572800 +C -5.60205700 -0.37612100 -1.38210700 +C -1.53332800 1.45011300 1.28920100 +H 1.12570500 -0.32531900 0.62283000 +H 1.60554100 2.02611700 0.00979100 +H 2.64834100 1.48893200 -1.29926500 +H 4.00593700 2.12871100 0.67284100 +H 3.10261200 1.02247100 1.69465300 +H 1.98630100 -2.20917200 -0.72973300 +H 2.88982800 -1.09676600 -1.74622000 +H 0.74667500 0.20589400 -2.36001900 +H -0.02649300 -1.09940900 -1.49059800 +H 4.91285500 0.24144400 -0.64773700 +H 5.25341300 -0.02200800 1.05590600 +H 3.34507200 -1.58568500 1.24323400 +H 4.39758300 -2.10799900 -0.06239400 +H -2.93224300 -1.01122000 -1.58784600 +H -3.65198700 -2.09916200 -0.42143100 +H -4.89465300 -0.17961800 0.61788600 +H -4.14654800 0.92055400 -0.50687000 +H -0.44181200 1.90111500 -0.98575800 +H -1.52957700 0.82489700 -1.82985700 +H -2.54745700 -0.89762100 1.45757600 +H -1.41029800 -1.58312700 0.31354500 +H -6.61807100 -0.06195600 -1.17676800 +H -5.38242300 -0.75232200 -2.37507700 +H -2.03927400 1.23979900 2.22595800 +H -1.05789000 2.42147100 1.19936700 +""", +) + +entry( + index = 46, + label = "C1CCC2=C[C1]CCCC2", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {3,S} {8,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {9,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {10,S} {21,S} {22,S} +7 C u0 p0 c0 {3,S} {10,S} {23,S} {24,S} +8 C u0 p0 c0 {4,S} {9,S} {25,S} {26,S} +9 C u0 p0 c0 {5,S} {8,S} {10,D} +10 C u0 p0 c0 {6,S} {7,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88457,0.00672632,0.000271571,-4.59493e-07,2.50935e-10,-12567.7,12.5662], Tmin=(10,'K'), Tmax=(472.866,'K')), + NASAPolynomial(coeffs=[-8.84907,0.114284,-6.9123e-05,2.01314e-08,-2.26766e-12,-11361.7,64.4804], Tmin=(472.866,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-104.549,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (631.9,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 16, 'C-C': 10, 'C=C': 1} + +External symmetry: 4, optical isomers: 2 + +Geometry: +C 2.60775400 0.27807400 -0.47386700 +C 2.36846800 -1.03076300 0.28262700 +C 1.03837500 -1.65793400 -0.14767400 +C -0.10002800 -0.66315800 -0.23662100 +C 0.10002800 0.66315800 -0.22639200 +C 1.48385200 1.27642900 -0.17759000 +C -1.04124100 1.65796100 -0.26279200 +C -2.41027500 1.03115700 0.02095200 +C -2.56594700 -0.27846800 -0.75573600 +C -1.48098700 -1.27645600 -0.33797000 +H 2.63642100 0.07070200 -1.55051000 +H 3.57774000 0.71071800 -0.20958900 +H 3.19010600 -1.73440300 0.11619600 +H 2.34220600 -0.82375500 1.35940100 +H 1.15667200 -2.15095800 -1.12397800 +H 0.75749400 -2.45924400 0.54798300 +H 1.52749900 2.11362200 -0.88620200 +H 1.63762000 1.72830100 0.81357300 +H -0.83763300 2.45999800 0.45846300 +H -1.05263700 2.14997800 -1.24667500 +H -2.50127900 0.82525300 1.09440800 +H -3.20890100 1.73458000 -0.23456400 +H -3.55894400 -0.71089500 -0.59806800 +H -2.47734800 -0.07220000 -1.82932300 +H -1.44736100 -2.11437700 -1.04626800 +H -1.74165600 -1.72732100 0.63105500 +""", +) + +entry( + index = 47, + label = "C1=CC2[CCC1]CCCC2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {6,S} {21,S} {22,S} +5 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {5,S} {19,S} {20,S} +7 C u0 p0 c0 {2,S} {8,S} {13,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {23,S} {24,S} +9 C u0 p0 c0 {1,S} {10,D} {26,S} +10 C u0 p0 c0 {8,S} {9,D} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88895,0.00660397,0.000282891,-4.90972e-07,2.75476e-10,-8251.86,14.5192], Tmin=(10,'K'), Tmax=(460.235,'K')), + NASAPolynomial(coeffs=[-8.615,0.115198,-7.0778e-05,2.09497e-08,-2.39443e-12,-7100.06,65.1495], Tmin=(460.235,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-68.6585,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (631.9,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 16, 'C-C': 10, 'C=C': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.59736100 1.21925900 1.04660700 +C 0.30977500 0.95242300 0.82305500 +C -0.19733900 -0.24366300 0.03946600 +C 0.93715700 -1.26960700 -0.13828400 +C 2.26156400 -0.61462700 -0.54826600 +C 2.73209700 0.37668200 0.52469400 +C -0.83202000 0.21795900 -1.30443800 +C -2.22025400 0.77810500 -0.93146500 +C -2.63668200 0.03194800 0.37025400 +C -1.43266900 -0.86341900 0.74516000 +H 1.86313200 2.08921500 1.64247500 +H -0.44130100 1.62545100 1.23026900 +H 1.08458600 -1.79991300 0.81115600 +H 0.63471400 -2.02219400 -0.87459400 +H 2.12781900 -0.08459100 -1.49780800 +H 3.02722200 -1.37727400 -0.72073600 +H 3.52153100 1.02476300 0.12660100 +H 3.19349600 -0.16568900 1.36250500 +H -0.21438600 0.94220300 -1.83954000 +H -0.94479800 -0.66059100 -1.95076000 +H -2.16104300 1.85466000 -0.75144600 +H -2.94205400 0.63655200 -1.73905900 +H -2.85756200 0.74553000 1.16812800 +H -3.54221800 -0.56254300 0.22904300 +H -1.58057400 -1.87558200 0.35216900 +H -1.28755500 -0.95505700 1.82481500 +""", +) + + +# xsc6114 + +entry( + index = 48, + label = "CC1C=C[CH]C1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u1 p0 c0 {2,S} {6,S} {14,S} +6 C u0 p0 c0 {4,D} {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99706,-0.000820866,0.000172829,-2.91983e-07,1.57859e-10,14667.3,11.9917], Tmin=(10,'K'), Tmax=(555.131,'K')), + NASAPolynomial(coeffs=[-2.51831,0.0616098,-3.77015e-05,1.10919e-08,-1.2564e-12,15152.1,37.4411], Tmin=(555.131,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (121.93,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C-H': 9, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 3], dihedral: [2, 1, 3, 10], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.47555600 -0.27406500 0.62023300 +C 0.74946700 -0.95152200 -0.07706600 +C -1.78715800 -0.41091100 -0.17071600 +C -0.02601700 1.15782400 0.79557300 +C 1.76952200 0.14918500 -0.20298100 +C 1.25911900 1.33446700 0.30619600 +H -0.63547800 -0.73050400 1.60711400 +H 0.47127500 -1.35696400 -1.05933200 +H 1.13191300 -1.80154200 0.50088800 +H -2.07053900 -1.46215700 -0.28078800 +H -1.68183200 0.02021800 -1.17061300 +H -2.60862000 0.10634700 0.33353200 +H -0.64220700 1.92431500 1.24834900 +H 2.74977900 0.01935400 -0.64235400 +H 1.79644300 2.27569200 0.32024200 +""", +) + +entry( + index = 49, + label = "[CH2]C1CCCC1C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 C u1 p0 c0 {2,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82436,0.0298162,6.72731e-05,-9.63781e-08,3.6123e-11,5804.74,12.6546], Tmin=(10,'K'), Tmax=(925.029,'K')), + NASAPolynomial(coeffs=[1.61332,0.0663278,-3.56355e-05,9.28421e-09,-9.45708e-13,5060.74,16.9168], Tmin=(925.029,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (48.3287,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (473.925,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C-H': 13} +1D rotors: +pivots: [1, 6], dihedral: [2, 1, 6, 16], rotor symmetry: 3, max scan energy: 13.04 kJ/mol +pivots: [2, 7], dihedral: [1, 2, 7, 19], rotor symmetry: 2, max scan energy: 1.96 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.88986600 -0.00260500 -0.25016400 +C -0.44976800 0.67590500 -0.70559000 +C 0.41726000 -1.12851100 0.69315400 +C -1.34302600 -0.56112300 -0.95423000 +C -0.97803100 -1.56702600 0.16943700 +C 1.94594700 0.92641100 0.34284300 +C -1.03187600 1.60929100 0.30056100 +H 1.30882800 -0.46792100 -1.15246900 +H -0.26630900 1.22888600 -1.63500200 +H -2.40633900 -0.31107300 -0.97084800 +H -1.09726400 -0.98636700 -1.93216800 +H 0.33760800 -0.73992700 1.71342400 +H 1.13292000 -1.95411500 0.72475500 +H -1.71698700 -1.54063100 0.97420900 +H -0.96981100 -2.59195000 -0.20884000 +H 1.57813900 1.41391100 1.25031900 +H 2.23375700 1.70933800 -0.36580100 +H 2.85108600 0.37018300 0.60501000 +H -0.72067500 2.64581300 0.34822100 +H -1.72116800 1.26023100 1.06112200 +""", +) + +entry( + index = 50, + label = "C[CH]CCC=CC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {12,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {3,S} {18,S} +6 C u0 p0 c0 {2,S} {7,D} {19,S} +7 C u0 p0 c0 {4,S} {6,D} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.2446,0.0801163,-0.000235691,5.96794e-07,-5.15305e-10,11424.8,13.9715], Tmin=(10,'K'), Tmax=(420.781,'K')), + NASAPolynomial(coeffs=[-1.54308,0.0759583,-4.38039e-05,1.22443e-08,-1.33117e-12,12267.4,38.1499], Tmin=(420.781,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (94.9693,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 5, 'C-H': 13} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [5, 1, 2, 6], invalidation reason: +* Invalidated! pivots: [1, 5], dihedral: [2, 1, 5, 3], invalidation reason: +* Invalidated! pivots: [2, 6], dihedral: [1, 2, 6, 7], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [13, 3, 5, 1], invalidation reason: +* Invalidated! pivots: [4, 7], dihedral: [12, 4, 7, 6], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.03847300 1.12053500 0.72898300 +C 1.74788600 1.82347000 1.20463000 +C 4.00464900 -0.18971300 -1.30431400 +C 0.48507200 5.11986100 -0.51491500 +C 2.85423800 0.22963700 -0.45451300 +C 1.21171500 2.82317300 0.21810800 +C 1.01532300 4.11657300 0.46779500 +H 3.80476900 1.87636500 0.51192200 +H 3.43921500 0.53581000 1.57764000 +H 0.98944800 1.05157900 1.39514900 +H 1.93513300 2.31880700 2.16262700 +H -0.44226000 5.57837400 -0.15282300 +H 4.65367400 -0.92109000 -0.79234400 +H 4.64795300 0.66095100 -1.55944400 +H 3.67521100 -0.65784700 -2.23552800 +H 1.19790900 5.93752700 -0.67126600 +H 0.27894700 4.66032000 -1.48462800 +H 1.91894800 -0.31770800 -0.53934300 +H 0.98399300 2.43828500 -0.77564400 +H 1.24962100 4.49799400 1.46181500 +""", +) + +entry( + index = 51, + label = "CC=C(C)CCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {4,S} {7,D} +7 C u0 p0 c0 {5,S} {6,D} {21,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.29414,0.0709632,-0.000141752,3.32676e-07,-2.76092e-10,-13345,12.6841], Tmin=(10,'K'), Tmax=(452.125,'K')), + NASAPolynomial(coeffs=[-1.53249,0.0775944,-4.40814e-05,1.22039e-08,-1.31888e-12,-12539.9,36.2155], Tmin=(452.125,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-110.973,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (503.026,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 5, 'C-H': 14} +1D rotors: +pivots: [1, 2], dihedral: [3, 1, 2, 6], rotor symmetry: 1, max scan energy: 22.21 kJ/mol +* Invalidated! pivots: [1, 3], dihedral: [2, 1, 3, 12], invalidation reason: +* Invalidated! pivots: [2, 6], dihedral: [1, 2, 6, 4], invalidation reason: +* Invalidated! pivots: [4, 6], dihedral: [15, 4, 6, 2], invalidation reason: +* Invalidated! pivots: [5, 7], dihedral: [18, 5, 7, 6], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.25655800 0.08838500 1.67840000 +C -2.22489200 0.17794100 0.13928900 +C -3.57971200 -0.46517100 2.21425800 +C 0.17375700 -0.38944700 -0.53345600 +C -1.59297100 3.10566800 -0.72437900 +C -0.90154200 0.66457900 -0.41474000 +C -0.65858700 1.93055900 -0.77475700 +H -1.43049000 -0.54100400 2.02677100 +H -2.07571900 1.08561800 2.09371300 +H -3.04429000 0.82221400 -0.19143500 +H -2.43610000 -0.81724400 -0.27287600 +H -3.57976800 -0.50945200 3.30680900 +H -3.76611400 -1.47696200 1.84062200 +H -4.42408200 0.16023500 1.90748500 +H -0.13080000 -1.18161900 -1.22800200 +H 1.11535400 0.03205100 -0.89117800 +H 0.36725100 -0.87616200 0.42921800 +H -1.70628100 3.55738600 -1.71670300 +H -2.58776400 2.84711000 -0.35924600 +H -1.19504700 3.89020600 -0.07026000 +H 0.33737800 2.15955700 -1.15157600 +""", +) + +entry( + index = 52, + label = "[CH]1C=C[CH]C1", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {4,S} {8,S} +3 C u1 p0 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {3,S} {4,D} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.02268,-0.0029083,0.000140538,-2.41237e-07,1.31229e-10,44669.9,9.66792], Tmin=(10,'K'), Tmax=(577.88,'K')), + NASAPolynomial(coeffs=[0.1249,0.0428306,-2.68795e-05,8.07659e-09,-9.29717e-13,44807.1,23.6249], Tmin=(577.88,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (371.388,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'C-H': 6, 'C=C': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -0.82806800 -0.70969100 -0.45359900 +C 0.51638600 -1.05963000 0.14059200 +C -0.82578500 0.79446100 -0.31007400 +C 1.19994500 0.15465900 0.57455200 +C 0.41927600 1.23308400 0.31242400 +H -0.93411000 -1.04157100 -1.50318000 +H -1.67103200 -1.19115000 0.07613600 +H 0.90892200 -2.06329000 0.22869500 +H -1.63057600 1.44480200 -0.62400200 +H 2.17916400 0.17392500 1.03328900 +H 0.66587600 2.26439900 0.52516600 +""", +) + +entry( + index = 53, + label = "[CH2]CC=C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89799,0.0171202,2.08935e-05,-3.04002e-08,1.04573e-11,23289.2,10.0377], Tmin=(10,'K'), Tmax=(1047.44,'K')), + NASAPolynomial(coeffs=[3.77643,0.0298926,-1.50237e-05,3.67888e-09,-3.54304e-13,22639.5,7.40683], Tmin=(1047.44,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (193.668,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (253.591,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'C-H': 7, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [3, 1, 2, 4], invalidation reason: Significant difference observed between consecutive conformers +pivots: [1, 3], dihedral: [2, 1, 3, 8], rotor symmetry: 2, max scan energy: 2.43 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.55848200 -0.26928900 -0.43339100 +C -0.68916400 -0.42392100 0.40022100 +C 1.63641100 0.50232800 0.25682900 +C -1.19816100 -1.58289100 0.80646300 +H 0.92233400 -1.27291300 -0.71110300 +H 0.30664100 0.22605000 -1.38015600 +H -1.17932200 0.50444300 0.68744200 +H 1.82127500 0.35351400 1.31381300 +H 2.32438600 1.12513600 -0.30128600 +H -0.73450800 -2.53011800 0.54646300 +H -2.09710400 -1.62924900 1.41085000 +""", +) + +entry( + index = 54, + label = "C=C[C](C)CCC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {2,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.38486,0.0639393,-0.000126179,3.37328e-07,-3.07008e-10,3551.66,13.6824], Tmin=(10,'K'), Tmax=(427.254,'K')), + NASAPolynomial(coeffs=[-1.84485,0.0768239,-4.47569e-05,1.26515e-08,-1.39026e-12,4327.83,38.319], Tmin=(427.254,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (29.5131,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 5, 'C-H': 13} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [3, 1, 2, 5], invalidation reason: Significant difference observed between consecutive conformers +pivots: [1, 3], dihedral: [2, 1, 3, 12], rotor symmetry: 3, max scan energy: 11.79 kJ/mol +* Invalidated! pivots: [2, 5], dihedral: [1, 2, 5, 4], invalidation reason: Significant difference observed between consecutive conformers +pivots: [4, 5], dihedral: [15, 4, 5, 2], rotor symmetry: 3, max scan energy: 0.58 kJ/mol (set as a FreeRotor) +* Invalidated! pivots: [5, 6], dihedral: [2, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 19], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.73295600 -0.13213000 -2.07290800 +C 0.69152600 0.15510700 -1.54760100 +C -1.02013200 0.55792900 -3.40901300 +C 1.12523200 -2.02307000 -0.24746400 +C 1.01230800 -0.52333800 -0.24422700 +C 1.15092600 0.22364100 0.92796900 +C 1.38984300 -0.25540000 2.19862500 +H -1.45883100 0.19586600 -1.32087500 +H -0.87034300 -1.21326900 -2.18270100 +H 0.81599400 1.23819300 -1.44152100 +H 1.40947000 -0.16960500 -2.31514500 +H -0.92136100 1.64450100 -3.32277100 +H -0.32434100 0.22364700 -4.18498100 +H -2.03416300 0.34360600 -3.75719700 +H 1.88929000 -2.37552800 0.45042100 +H 1.38128900 -2.39714400 -1.24254400 +H 0.18138400 -2.50313400 0.04378100 +H 1.05577500 1.30304100 0.82027100 +H 1.48972800 -1.31301000 2.41002700 +H 1.48500400 0.42251500 3.03726000 +""", +) + + +# xsc5230 + + +entry( + index = 55, + label = "[CH2]C1CC2CCCCC2C1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {10,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {3,S} {24,S} {25,S} +6 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +7 C u0 p0 c0 {2,S} {9,S} {22,S} {23,S} +8 C u0 p0 c0 {6,S} {9,S} {18,S} {19,S} +9 C u0 p0 c0 {7,S} {8,S} {20,S} {21,S} +10 C u1 p0 c0 {3,S} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88436,0.00725065,0.000313254,-5.83922e-07,3.55357e-10,1988.61,17.3481], Tmin=(10,'K'), Tmax=(422.214,'K')), + NASAPolynomial(coeffs=[-7.49651,0.115035,-6.95438e-05,2.0304e-08,-2.29468e-12,2949.97,62.445], Tmin=(422.214,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (16.4963,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (652.686,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 1, max scan energy: 1.54 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.36787400 -0.33976700 0.90810200 +C 2.31691800 0.07312700 -0.05872100 +C 0.86404700 -0.46626800 0.29665200 +C 0.01410300 0.79071500 0.52849700 +C -1.49936800 0.69689600 0.33464100 +C -2.13806400 2.08739000 0.51679300 +C -1.48467000 3.15907300 -0.37477500 +C 0.04574600 3.21684700 -0.20427000 +C 0.64502700 1.82714300 -0.41529500 +C 2.14280300 1.61926200 -0.17386900 +H 3.92934300 -1.25660500 0.77216700 +H 3.48482400 0.18623300 1.84997900 +H 2.57829200 -0.32641500 -1.04395400 +H 0.87915800 -1.13192800 1.16247700 +H 0.47144000 -1.04195600 -0.54836000 +H 0.19835800 1.14124100 1.55580800 +H -1.71335900 0.31949100 -0.67429400 +H -1.94349700 -0.01642400 1.03764500 +H -3.21239000 2.03887900 0.31135900 +H -2.03782000 2.38695800 1.56797100 +H -1.71494400 2.93939800 -1.42528100 +H -1.92564100 4.13810000 -0.16097200 +H 0.29270300 3.56910600 0.80626800 +H 0.47545100 3.94224700 -0.90381300 +H 0.41770300 1.51401000 -1.44672600 +H 2.77788500 2.04351300 -0.95576500 +H 2.43142000 2.09601400 0.77092800 +""", +) + +entry( + index = 56, + label = "[CH2]C1CCC2CCCCC12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {10,S} {13,S} +4 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {9,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {7,S} {22,S} {23,S} +7 C u0 p0 c0 {3,S} {6,S} {24,S} {25,S} +8 C u0 p0 c0 {4,S} {9,S} {16,S} {17,S} +9 C u0 p0 c0 {5,S} {8,S} {18,S} {19,S} +10 C u1 p0 c0 {3,S} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86753,0.00858982,0.000323062,-6.34413e-07,4.09202e-10,1497.21,16.2219], Tmin=(10,'K'), Tmax=(397.087,'K')), + NASAPolynomial(coeffs=[-6.35899,0.111603,-6.60645e-05,1.88773e-08,-2.09135e-12,2309.39,56.114], Tmin=(397.087,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (12.4116,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (652.686,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 2, max scan energy: 3.32 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.55580800 1.57287100 0.43987200 +C 1.71824600 0.51294800 -0.17579400 +C 1.68757700 0.50890100 -1.73054500 +C 2.93382700 0.05179100 -2.48428200 +C 2.64400800 0.01076600 -3.99728600 +C 1.39889600 -0.82833600 -4.33731300 +C 0.15665600 -0.39004900 -3.53820300 +C 0.47412100 -0.37889700 -2.04289800 +C -0.59700900 0.13142200 -1.06599700 +C 0.19681700 0.60072700 0.18935600 +H 2.24907600 2.61216800 0.37799600 +H 3.51681700 1.35797300 0.88978200 +H 2.09878300 -0.46776100 0.13640200 +H 1.44560000 1.53300900 -2.05611600 +H 3.22204400 -0.94941500 -2.13607100 +H 3.78121800 0.71397100 -2.27850000 +H 2.49271300 1.03710200 -4.35577500 +H 3.51301900 -0.37925400 -4.53715700 +H 1.60718600 -1.88321100 -4.11663700 +H 1.19568200 -0.77259200 -5.41168300 +H -0.68594100 -1.05591800 -3.75575600 +H -0.14924300 0.61717600 -3.85145900 +H 0.74370400 -1.40552000 -1.75037900 +H -1.34319600 -0.63109300 -0.82857600 +H -1.13436100 0.97431600 -1.51354300 +H -0.06278000 1.63020000 0.45047600 +H -0.02064800 -0.00778700 1.06996500 +""", +) + + +entry( + index = 57, + label = "CC1C[C]2CCCCC2C1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {7,S} {9,S} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} +5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 C u0 p0 c0 {5,S} {8,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {10,S} {21,S} {22,S} +8 C u0 p0 c0 {6,S} {10,S} {23,S} {24,S} +9 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +10 C u1 p0 c0 {2,S} {7,S} {8,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86769,0.00849438,0.000320254,-6.20519e-07,3.94202e-10,-1700.98,15.5085], Tmin=(10,'K'), Tmax=(403.498,'K')), + NASAPolynomial(coeffs=[-6.63763,0.112637,-6.68972e-05,1.91407e-08,-2.12051e-12,-853.21,56.6561], Tmin=(403.498,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-14.1827,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (652.686,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 13.32 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.42490800 -0.38915400 0.14122700 +C 2.07116500 -0.13660600 -0.51953700 +C 1.28601700 1.07107400 0.05708600 +C 0.45456400 1.55777700 -1.08923000 +C -0.66667500 2.53748800 -1.04329400 +C -0.70392800 3.41156800 -2.31773900 +C -0.56293100 2.56981600 -3.59526500 +C 0.73046700 1.73929400 -3.58897800 +C 0.78401300 0.82060500 -2.35576700 +C 2.13998700 0.16311100 -2.03277400 +H 3.31584600 -0.58792000 1.21183200 +H 4.08127200 0.48042000 0.02889600 +H 3.93226000 -1.24990400 -0.30500700 +H 1.44786200 -1.03033200 -0.38649900 +H 0.69183100 0.79550500 0.94030700 +H 1.98482500 1.85175800 0.40527000 +H -1.63315100 2.00473800 -0.96369900 +H -0.60217700 3.16911000 -0.15025800 +H -1.63308900 3.99016600 -2.34549800 +H 0.11896200 4.13527000 -2.27643100 +H -1.42654900 1.89737100 -3.68575300 +H -0.58559600 3.22212300 -4.47433700 +H 1.59308500 2.41736600 -3.56594900 +H 0.81232200 1.15058600 -4.50929300 +H 0.03592600 0.01903400 -2.51854500 +H 2.94747700 0.88074900 -2.22786900 +H 2.34329000 -0.73026100 -2.63039100 +""", +) + +entry( + index = 58, + label = "CC1CC[C]2CCCCC21", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} +5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 C u0 p0 c0 {5,S} {8,S} {15,S} {16,S} +7 C u0 p0 c0 {3,S} {10,S} {21,S} {22,S} +8 C u0 p0 c0 {6,S} {10,S} {23,S} {24,S} +9 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +10 C u1 p0 c0 {2,S} {7,S} {8,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86693,0.00859868,0.000322265,-6.29923e-07,4.04183e-10,-1864.99,15.5685], Tmin=(10,'K'), Tmax=(399.275,'K')), + NASAPolynomial(coeffs=[-6.45882,0.112043,-6.6355e-05,1.89496e-08,-2.09754e-12,-1040.43,55.9042], Tmin=(399.275,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-15.5448,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (652.686,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.37 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.84038400 -0.77791700 -0.05003900 +C 1.63827800 0.02192000 0.44855900 +C 1.76763700 1.54896000 0.25833300 +C 0.32435200 2.09194500 0.37473700 +C -0.53123800 0.92463100 -0.01602100 +C -1.99110400 0.93827500 -0.31155500 +C -2.66875500 -0.37858700 0.13004500 +C -1.87316100 -1.61198800 -0.32308200 +C -0.43032400 -1.58413800 0.20667600 +C 0.29554400 -0.30576400 -0.24829300 +H 3.75541200 -0.49046000 0.47674000 +H 3.00481000 -0.60844900 -1.11960700 +H 2.69881600 -1.85232300 0.09991600 +H 1.50454200 -0.17629200 1.52115900 +H 2.15923300 1.75295100 -0.74527300 +H 2.45805300 2.00452400 0.97305600 +H 0.15891500 2.97739200 -0.25520500 +H 0.10614800 2.41980200 1.40439600 +H -2.48063800 1.79631500 0.16288000 +H -2.15733700 1.06325100 -1.39839500 +H -2.74753500 -0.38868000 1.22379500 +H -3.69045400 -0.42139000 -0.26126900 +H -2.37791000 -2.52385000 0.01240900 +H -1.85681400 -1.65230700 -1.42047500 +H -0.45025800 -1.61106000 1.30375700 +H 0.11341600 -2.47531000 -0.12481500 +H 0.49478700 -0.41564100 -1.33456500 +""", +) + +entry( + index = 59, + label = "CC=CCC1[CH]CCCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {8,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {9,S} {18,S} {19,S} +6 C u0 p0 c0 {4,S} {8,S} {20,S} {21,S} +7 C u0 p0 c0 {10,S} {22,S} {23,S} {24,S} +8 C u1 p0 c0 {1,S} {6,S} {25,S} +9 C u0 p0 c0 {5,S} {10,D} {27,S} +10 C u0 p0 c0 {7,S} {9,D} {26,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.63041,0.0567536,4.84176e-05,-8.22909e-08,2.97706e-11,7622.1,14.3221], Tmin=(10,'K'), Tmax=(1026.56,'K')), + NASAPolynomial(coeffs=[5.53232,0.0845651,-4.36868e-05,1.09465e-08,-1.07517e-12,5375.69,-3.94284], Tmin=(1026.56,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (63.4601,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (652.686,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 9, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 8.62 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Significant difference observed between consecutive conformers + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 4.24189500 -0.55078600 -1.31347900 +C 3.04618800 -0.93805200 -0.49270800 +C 2.05151700 -0.12176500 -0.14709400 +C 0.85976200 -0.49964500 0.68613900 +C -0.49778000 -0.25866300 -0.01298600 +C -0.68136000 -1.10565900 -1.23295700 +C -2.01767400 -1.16227000 -1.89941500 +C -3.16615600 -1.33053000 -0.88392300 +C -3.03779700 -0.32581800 0.26796700 +C -1.67804200 -0.44629200 0.96826900 +H 5.17267400 -0.70667600 -0.75617800 +H 4.31520200 -1.16061500 -2.22105500 +H 4.19930100 0.49911800 -1.61345200 +H 3.01029400 -1.97423700 -0.15689900 +H 2.08595600 0.91536600 -0.48379600 +H 0.93029600 -1.55245700 0.98156300 +H 0.86889800 0.08971400 1.61299600 +H -0.51827900 0.80556600 -0.32236500 +H 0.19516200 -1.48203900 -1.74869000 +H -2.04450000 -1.96252700 -2.64549000 +H -2.19398000 -0.22461200 -2.45957200 +H -4.13155200 -1.21578000 -1.38733900 +H -3.13779400 -2.34858600 -0.47763700 +H -3.15646600 0.69337500 -0.12341200 +H -3.84567600 -0.47614400 0.99163200 +H -1.59988100 0.28769600 1.77792700 +H -1.59709300 -1.43847000 1.43050200 +""", +) + +entry( + index = 60, + label = "C=CCC1C[CH]CCC1C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {12,S} +3 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {8,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +6 C u0 p0 c0 {3,S} {8,S} {17,S} {18,S} +7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 C u1 p0 c0 {4,S} {6,S} {24,S} +9 C u0 p0 c0 {5,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.457,0.0614439,4.41873e-05,-8.75668e-08,3.46299e-11,8344.64,14.9026], Tmin=(10,'K'), Tmax=(938.818,'K')), + NASAPolynomial(coeffs=[4.31708,0.0884138,-4.78502e-05,1.25475e-08,-1.28538e-12,6833.12,3.61746], Tmin=(938.818,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (69.4116,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (644.372,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 9, 'C-H': 17} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 17.63 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 27.59 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 18], rotor symmetry: 3, max scan energy: 13.09 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.39061400 0.02484600 -0.99909900 +C 2.29110500 0.65686300 -0.59609300 +C 1.61779900 0.46370600 0.73483400 +C 0.16318400 -0.07088700 0.67801500 +C -0.82077900 0.81261500 -0.12810600 +C -0.84167200 2.27231200 0.34543000 +C -2.23949400 0.21513200 -0.06691300 +C -2.29868100 -1.23314800 -0.58557700 +C -1.24299800 -2.08203600 0.03893400 +C 0.13723400 -1.53107900 0.16667100 +H 3.83814500 0.22008500 -1.96741300 +H 3.88669700 -0.70968300 -0.37124700 +H 1.83884500 1.38643200 -1.26553900 +H 1.61866800 1.41880700 1.27276700 +H 2.21406700 -0.22772900 1.34045900 +H -0.20151400 -0.08207600 1.71482300 +H -0.50458800 0.79871300 -1.18105600 +H 0.11858800 2.77278600 0.20111300 +H -1.09319300 2.33413300 1.40993800 +H -1.59436700 2.84457800 -0.20474400 +H -2.92665600 0.84417200 -0.64333100 +H -2.58745100 0.23943600 0.97361600 +H -3.29371200 -1.65789500 -0.41930000 +H -2.16237000 -1.21042500 -1.68339400 +H -1.41156700 -3.14498400 0.17307700 +H 0.64565100 -1.55348700 -0.81444300 +H 0.74480100 -2.16096900 0.82576800 +""", +) + +entry( + index = 61, + label = "[CH2]C(C)CC1=CCCCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {8,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {9,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {4,S} {5,S} {9,D} +9 C u0 p0 c0 {6,S} {8,D} {25,S} +10 C u1 p0 c0 {1,S} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.72469,0.0575325,4.26666e-05,-7.31201e-08,2.5562e-11,7540.24,15.4871], Tmin=(10,'K'), Tmax=(1084.92,'K')), + NASAPolynomial(coeffs=[8.16734,0.0790474,-3.94722e-05,9.54727e-09,-9.05733e-13,4346.05,-16.5863], Tmin=(1084.92,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (62.8106,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (652.686,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 9, 'C-H': 17} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers +pivots: [2, 3], dihedral: [1, 2, 3, 15], rotor symmetry: 1, max scan energy: 1.90 kJ/mol +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 5], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [4, 5], dihedral: [2, 4, 5, 6], invalidation reason: Significant difference observed between consecutive conformers + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.05400800 1.25720600 -0.89887600 +C 2.21010300 -0.09491700 -0.18655000 +C 3.60663100 -0.30739800 0.29577400 +C 1.19392200 -0.26370400 0.97887500 +C -0.26026200 -0.25904900 0.57021700 +C -1.10512800 0.69005500 0.98862000 +C -2.56596200 0.76450500 0.62240100 +C -2.92928200 -0.17747900 -0.53314500 +C -2.25616700 -1.54102000 -0.34809200 +C -0.72869700 -1.39454500 -0.31958400 +H 2.75102400 1.33740600 -1.73781900 +H 1.04062900 1.39002700 -1.28365800 +H 2.26166500 2.08142900 -0.20919500 +H 1.98354000 -0.88425100 -0.92560900 +H 4.44151600 0.20473100 -0.16796500 +H 3.82752000 -1.07433800 1.02973400 +H 1.41832200 -1.21409400 1.48182200 +H 1.37383700 0.52998200 1.71155600 +H -0.73049100 1.46962300 1.64895200 +H -2.82685000 1.79767000 0.36435700 +H -3.17312400 0.52339200 1.50695600 +H -4.01557500 -0.28736900 -0.60563400 +H -2.59226900 0.26252200 -1.47954100 +H -2.59435500 -1.98381400 0.59652500 +H -2.55253700 -2.23106300 -1.14411600 +H -0.26757800 -2.33074100 0.01878800 +H -0.35505700 -1.23770400 -1.34102300 +""", +) + +entry( + index = 62, + label = "[CH2]CCCC1=CCC(C)C1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {11,S} +2 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {8,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {8,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {9,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {10,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {3,S} {4,S} {9,D} +9 C u0 p0 c0 {5,S} {8,D} {25,S} +10 C u1 p0 c0 {6,S} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.44671,0.0740575,-5.19605e-06,-2.70065e-08,1.05661e-11,9333.47,17.2052], Tmin=(10,'K'), Tmax=(1195.73,'K')), + NASAPolynomial(coeffs=[13.3908,0.0683439,-3.2591e-05,7.53733e-09,-6.85141e-13,4985.77,-40.7828], Tmin=(1195.73,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (77.6334,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (640.214,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 9, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 1, max scan energy: 0.99 kJ/mol (set as a FreeRotor) +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.22 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 17.61 kJ/mol +pivots: [8, 9], dihedral: [7, 8, 9, 23], rotor symmetry: 3, max scan energy: 14.09 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 4.73307700 0.51827700 0.45856700 +C 3.61284900 -0.03279900 -0.35285500 +C 4.05116400 -1.10218100 -1.36537100 +C 2.89741100 -1.64694100 -2.23297700 +C 2.27690400 -0.63458300 -3.15295800 +C 1.01444800 -0.19672700 -3.13722300 +C 0.74766800 0.84395300 -4.19685800 +C 1.97904600 0.71862800 -5.13458700 +C 2.40475000 2.02187700 -5.80845800 +C 3.06742300 0.06063100 -4.24725000 +H 5.72506100 0.62121800 0.03292600 +H 4.55580100 0.95729000 1.43270900 +H 3.10498700 0.78001100 -0.90074800 +H 2.84065700 -0.44833500 0.30799300 +H 4.83349000 -0.68748400 -2.01188100 +H 4.51159600 -1.93689600 -0.82648400 +H 2.12361300 -2.06987000 -1.58269600 +H 3.28811000 -2.47853300 -2.83433100 +H 0.26256500 -0.52072700 -2.42482600 +H 0.68885700 1.84775500 -3.75088200 +H -0.19642200 0.68866900 -4.72988000 +H 1.71666500 -0.00658800 -5.91364400 +H 2.67696100 2.77679300 -5.06331800 +H 1.59787500 2.43505600 -6.42143600 +H 3.27035900 1.87006900 -6.46055000 +H 3.70629400 -0.62828500 -4.81167400 +H 3.73687400 0.81887300 -3.81591200 +""", +) + +entry( + index = 63, + label = "[CH2]C=CC1CCCCC1C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} +5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {5,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {2,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {10,S} {25,S} +10 C u1 p0 c0 {9,S} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.48859,0.0443553,0.000137511,-2.52926e-07,1.29507e-10,353.516,14.9589], Tmin=(10,'K'), Tmax=(623.851,'K')), + NASAPolynomial(coeffs=[-2.48309,0.104993,-6.20207e-05,1.77223e-08,-1.96313e-12,663.719,37.4656], Tmin=(623.851,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (2.87361,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (648.529,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 9, 'C-H': 17} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 26.05 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 17], rotor symmetry: 3, max scan energy: 12.38 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.79910100 1.20427400 -0.97483200 +C 2.73780900 0.77808800 -0.19770200 +C 2.30842400 1.37654300 0.97662700 +C 1.13763600 0.92795800 1.79758700 +C 1.53301400 0.61134000 3.26880200 +C 2.59956500 -0.48603300 3.35723400 +C 0.29320900 0.23615500 4.10089300 +C -0.81176700 1.29676900 4.04211900 +C -1.20885200 1.59743900 2.59291100 +C 0.01138500 1.99303600 1.75299200 +H 4.07976800 0.68367000 -1.88132100 +H 4.38382200 2.07475600 -0.69794300 +H 2.19165000 -0.10306300 -0.53299000 +H 2.84035300 2.26024700 1.32916500 +H 0.74051800 0.00189700 1.35729500 +H 1.95480200 1.53410000 3.69418700 +H 2.22793100 -1.42469700 2.93159900 +H 2.87282200 -0.68005000 4.39874400 +H 3.50720200 -0.21350700 2.81411900 +H 0.59500900 0.06204000 5.13968700 +H -0.10267500 -0.71990800 3.73131600 +H -1.68318800 0.96601600 4.61660800 +H -0.45602700 2.21931300 4.51890900 +H -1.95888300 2.39451500 2.55824800 +H -1.67906600 0.70810700 2.15370900 +H 0.41399400 2.94545200 2.12223000 +H -0.27992700 2.16306500 0.71203700 +""", +) + +entry( + index = 64, + label = "[CH2]CCC1CC(C)CC1=C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {8,S} {19,S} {20,S} +6 C u0 p0 c0 {4,S} {9,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {2,S} {5,S} {10,D} +9 C u1 p0 c0 {6,S} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.59458,0.0649743,2.23869e-05,-5.41137e-08,1.94625e-11,9821.64,14.9748], Tmin=(10,'K'), Tmax=(1111.49,'K')), + NASAPolynomial(coeffs=[9.89788,0.0758567,-3.75984e-05,9.03534e-09,-8.52316e-13,6347,-25.4284], Tmin=(1111.49,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (81.744,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (648.529,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 9, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 2, max scan energy: 3.61 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers +pivots: [6, 7], dihedral: [5, 6, 7, 21], rotor symmetry: 3, max scan energy: 13.01 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.93681400 0.29024100 0.71979500 +C 2.40120600 -0.52572200 -0.40558200 +C 3.27833700 -1.73627800 -0.78046900 +C 3.38677400 -2.79813100 0.32358900 +C 2.05396400 -3.48546100 0.69526600 +C 2.46520500 -4.84508400 1.28802200 +C 1.33514000 -5.86687600 1.39049600 +C 3.63207200 -5.26516800 0.37249400 +C 4.32305100 -3.96543900 -0.00278400 +C 5.54946500 -3.86598200 -0.50946600 +H 4.00307600 0.46890900 0.80859700 +H 2.27902800 0.84869100 1.37430000 +H 2.30475100 0.10615600 -1.30629500 +H 1.38016800 -0.85354500 -0.17951900 +H 4.28038500 -1.37363200 -1.03444000 +H 2.88215300 -2.20598000 -1.68805300 +H 3.77384100 -2.30447900 1.22575300 +H 1.44413400 -2.89296900 1.38173600 +H 1.45739000 -3.65314300 -0.21209500 +H 2.86912700 -4.66677100 2.29351100 +H 0.90421300 -6.07141600 0.40448800 +H 1.69126900 -6.81631700 1.80162400 +H 0.53023100 -5.50699900 2.03833900 +H 4.31003500 -5.98824200 0.83330500 +H 3.22452300 -5.73829500 -0.53193000 +H 6.16203000 -4.74396400 -0.68702400 +H 5.99191300 -2.90896600 -0.76465900 +""", +) + +entry( + index = 65, + label = "CC1CC2[CH]CCCC2C1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {12,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {7,S} {18,S} {19,S} +7 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 C u0 p0 c0 {7,S} {10,S} {22,S} {23,S} +9 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +10 C u1 p0 c0 {3,S} {8,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88426,0.00745376,0.00032762,-6.33255e-07,4.01047e-10,687.146,15.6386], Tmin=(10,'K'), Tmax=(405.154,'K')), + NASAPolynomial(coeffs=[-6.97971,0.114722,-6.95598e-05,2.03567e-08,-2.30468e-12,1567.37,58.2344], Tmin=(405.154,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (5.68369,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (652.686,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 13.90 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.16471400 -0.20034300 0.56447800 +C 1.65800200 -0.43206100 0.45266600 +C 1.06681700 -1.31715900 1.56920400 +C -0.26685100 -1.81744800 0.98614300 +C -1.35703100 -0.79458800 1.07080500 +C -2.49483000 -0.81201900 0.10408100 +C -2.00598800 -1.01762000 -1.34232500 +C -1.08544300 -2.24001800 -1.43947600 +C 0.11599900 -2.16747500 -0.48322100 +C 1.21302500 -1.13018400 -0.86356200 +H 3.71055300 -1.14893300 0.51517900 +H 3.42485600 0.28543700 1.51018000 +H 3.53193800 0.43650500 -0.24617900 +H 1.15570000 0.54057800 0.50707300 +H 0.94601600 -0.78072900 2.51529000 +H 1.72934100 -2.17092700 1.75891300 +H -0.59624200 -2.73557100 1.50496200 +H -1.42941800 -0.18999400 1.97056300 +H -3.08457400 0.10641800 0.18573300 +H -3.18995200 -1.63717500 0.35029100 +H -1.47348000 -0.11817100 -1.67080400 +H -2.86142300 -1.13852400 -2.01474700 +H -1.67042800 -3.13918200 -1.20583600 +H -0.72859300 -2.36622700 -2.46787700 +H 0.58546300 -3.15702600 -0.46430800 +H 0.84483200 -0.39697000 -1.58634300 +H 2.05911200 -1.63610700 -1.33925900 +""", +) + +entry( + index = 66, + label = "CC1CCC2C[CH]CC1C2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {12,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {11,S} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {10,S} {20,S} {21,S} +8 C u0 p0 c0 {3,S} {10,S} {22,S} {23,S} +9 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +10 C u1 p0 c0 {7,S} {8,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88932,0.00687676,0.000312169,-5.72739e-07,3.42066e-10,-1188.04,13.9938], Tmin=(10,'K'), Tmax=(430.83,'K')), + NASAPolynomial(coeffs=[-8.01021,0.117287,-7.19969e-05,2.13425e-08,-2.44601e-12,-162.057,61.3898], Tmin=(430.83,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-9.91536,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (652.686,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.30 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.64865500 -0.09403700 -0.53837900 +C 1.35642100 -0.51633300 0.16949300 +C 0.48617700 0.68354200 0.62924100 +C -0.73753400 0.15924600 1.40326600 +C -0.00575700 1.60416100 -0.51592600 +C -1.10201100 0.99988200 -1.33343700 +C -2.14919300 0.15307400 -0.68368500 +C -1.60243100 -0.71381300 0.47626700 +C -0.77590800 -1.92116500 -0.01038400 +C 0.54950300 -1.51866600 -0.67680200 +H 3.21742300 0.62205300 0.06323400 +H 3.29168900 -0.96051400 -0.71984300 +H 2.44670000 0.36928300 -1.50858700 +H 1.64895200 -1.03533500 1.09429000 +H 1.10146500 1.29225300 1.30274000 +H -1.32692700 0.99912700 1.79046800 +H -0.41047500 -0.42536100 2.27091200 +H 0.82486000 1.91580400 -1.15713200 +H -0.36668400 2.53726700 -0.04291600 +H -1.26968200 1.36354600 -2.34221500 +H -2.65036000 -0.47792200 -1.42743800 +H -2.94449100 0.79994800 -0.26701300 +H -2.45994900 -1.09786600 1.04015100 +H -0.56090700 -2.55879400 0.85676500 +H -1.37163500 -2.52968900 -0.70005000 +H 0.34926100 -1.07814400 -1.66001800 +H 1.15699900 -2.41302800 -0.85854800 +""", +) + +entry( + index = 67, + label = "C=CCC1C[CH]C(C)CC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {8,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {9,S} {17,S} {18,S} +7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 C u1 p0 c0 {2,S} {5,S} {24,S} +9 C u0 p0 c0 {6,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.32861,0.0717399,6.56026e-06,-4.22934e-08,1.67068e-11,7689.38,14.2874], Tmin=(10,'K'), Tmax=(1060.63,'K')), + NASAPolynomial(coeffs=[7.83033,0.0801499,-4.1238e-05,1.03184e-08,-1.01368e-12,5306.47,-14.4275], Tmin=(1060.63,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (63.9374,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (644.372,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 9, 'C-H': 17} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 19.01 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 20.06 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 21], rotor symmetry: 3, max scan energy: 12.67 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 4.18396900 0.15570200 0.27771800 +C 3.16062400 0.12756500 -0.57133100 +C 2.05553900 -0.89100200 -0.57735400 +C 0.64329000 -0.28749600 -0.43006300 +C 0.44659500 0.40892900 0.93580800 +C -0.96082600 0.85872000 1.15245600 +C -2.09444600 -0.06627200 0.83635300 +C -3.45882400 0.63089000 0.89427400 +C -1.85902300 -0.75955600 -0.52458600 +C -0.44795700 -1.34944400 -0.63996100 +H 4.29254900 -0.58788000 1.06187900 +H 4.95277000 0.91816900 0.21885900 +H 3.09574600 0.89683400 -1.34072500 +H 2.09073200 -1.44220100 -1.52697800 +H 2.22501900 -1.62633700 0.21823000 +H 0.51850000 0.47514600 -1.21164600 +H 1.14410400 1.24428600 1.04108900 +H 0.73308600 -0.31731300 1.72127000 +H -1.15292300 1.75005200 1.74170900 +H -2.10023100 -0.87165100 1.59713300 +H -3.51622800 1.43196700 0.15076600 +H -4.27162900 -0.07356600 0.69516700 +H -3.63347300 1.07461200 1.87873200 +H -2.01005200 -0.02318200 -1.32420400 +H -2.61013700 -1.54347200 -0.67139300 +H -0.32074400 -1.82134700 -1.62068900 +H -0.32177800 -2.14596000 0.10661200 +""", +) + +entry( + index = 68, + label = "C=[C]CCC1CCCCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 C u0 p0 c0 {3,S} {6,S} {20,S} {21,S} +8 C u0 p0 c0 {4,S} {10,S} {24,S} {25,S} +9 C u0 p0 c0 {10,D} {26,S} {27,S} +10 C u1 p0 c0 {8,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.76226,0.0553726,4.68964e-05,-7.6631e-08,2.66084e-11,13335.2,14.4197], Tmin=(10,'K'), Tmax=(1083.14,'K')), + NASAPolynomial(coeffs=[7.88704,0.0789061,-3.93796e-05,9.51416e-09,-9.01366e-13,10167.6,-16.3067], Tmin=(1083.14,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (111.001,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (648.529,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 9, 'C-H': 17} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 3, max scan energy: 5.01 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 20.41 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.38729800 0.36356200 -1.13087300 +C 3.22889600 0.90259100 0.05125200 +C 2.51053000 0.69676700 1.32028800 +C 1.59806000 -0.55356300 1.32522700 +C 0.77917700 -0.73786100 2.61437900 +C 1.65451700 -1.02981100 3.84796200 +C 0.81825100 -1.25370900 5.11703700 +C -0.22667700 -2.35988800 4.92151600 +C -1.11082700 -2.07687200 3.69984400 +C -0.26992100 -1.85221500 2.43520800 +H 4.03737200 0.80134000 -1.88448400 +H 2.87336700 -0.55743200 -1.42335300 +H 3.24436400 0.63161200 2.13173500 +H 1.90442600 1.58631400 1.53688000 +H 0.91011200 -0.47915200 0.47598700 +H 2.21209600 -1.44520400 1.15192100 +H 0.23492300 0.19983900 2.80410000 +H 2.36300800 -0.21332500 4.01792100 +H 2.25608400 -1.92727700 3.64717500 +H 1.47532600 -1.49589600 5.95864100 +H 0.30788100 -0.31838200 5.38130500 +H -0.84245600 -2.46406200 5.82076200 +H 0.28616700 -3.32041900 4.78144000 +H -1.81452600 -2.90036100 3.54027700 +H -1.71764700 -1.18271300 3.89303800 +H 0.24678500 -2.78599300 2.17405300 +H -0.92168300 -1.61164500 1.58811800 +""", +) + +entry( + index = 69, + label = "[CH2]C1(C=CC)CCCCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} +7 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {9,D} {25,S} +9 C u0 p0 c0 {7,S} {8,D} {24,S} +10 C u1 p0 c0 {1,S} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.2996,0.0641841,3.49595e-05,-8.04288e-08,3.36125e-11,8080.27,15.0752], Tmin=(10,'K'), Tmax=(878.827,'K')), + NASAPolynomial(coeffs=[2.30265,0.0913423,-5.00039e-05,1.33118e-08,-1.38561e-12,7381.97,14.7862], Tmin=(878.827,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (67.1452,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (644.372,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 9, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 8.56 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 12.26 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 16], rotor symmetry: 2, max scan energy: 7.82 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.93461100 0.48459300 -0.54164800 +C 2.51013000 0.57961000 -0.07520000 +C 1.82413400 1.71849200 0.03489900 +C 0.39264900 1.90804300 0.52631000 +C 0.52414800 2.62031500 1.84599800 +C -0.36263100 0.56981600 0.70151300 +C -1.83939600 0.77056800 1.07149200 +C -2.56533200 1.65207800 0.04700400 +C -1.84477800 2.99392000 -0.13620600 +C -0.36817200 2.79040300 -0.50147200 +H 4.57309700 0.03387700 0.22709700 +H 4.34389100 1.46758000 -0.78696900 +H 4.02010000 -0.15067500 -1.43057100 +H 2.03372200 -0.36315200 0.18191500 +H 2.32642600 2.65137900 -0.22276300 +H 0.67800500 3.69364700 1.87903700 +H 0.73331300 2.05385700 2.74664900 +H -0.29945700 0.00693200 -0.23746000 +H 0.13357800 -0.03650700 1.46652500 +H -1.90656700 1.23752200 2.06129800 +H -2.33300500 -0.20363800 1.15077500 +H -2.60404000 1.12834400 -0.91742500 +H -3.60313600 1.81626300 0.35479200 +H -2.33801200 3.58839100 -0.91230800 +H -1.91447500 3.57137900 0.79335000 +H 0.13841700 3.75815900 -0.59027400 +H -0.29742700 2.30939900 -1.48457200 +""", +) + +entry( + index = 70, + label = "CC1CCC2CC[CH]CC12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {4,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {10,S} {20,S} {21,S} +8 C u0 p0 c0 {6,S} {10,S} {22,S} {23,S} +9 C u0 p0 c0 {3,S} {24,S} {25,S} {26,S} +10 C u1 p0 c0 {7,S} {8,S} {27,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.8679,0.00871654,0.000333386,-6.70285e-07,4.4351e-10,348.976,15.7525], Tmin=(10,'K'), Tmax=(386.746,'K')), + NASAPolynomial(coeffs=[-6.10231,0.111834,-6.65543e-05,1.91185e-08,-2.12884e-12,1120.17,54.3815], Tmin=(386.746,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (2.87127,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (652.686,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 13.24 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.69219500 0.79899200 -0.71935400 +C -1.64846500 0.06640000 0.12327800 +C -0.18546700 0.42579900 -0.18751100 +C 0.34531300 1.79221100 0.26736500 +C 1.83534500 1.85792800 0.11598100 +C 2.68548100 0.69059000 0.51275500 +C 2.08338700 -0.66942700 0.08799600 +C 0.60262800 -0.72488500 0.45716200 +C -0.20232500 -1.97060500 0.04861900 +C -1.67951100 -1.48295400 -0.03899800 +H -2.53979400 0.60123000 -1.78589800 +H -2.64439300 1.88175300 -0.56925200 +H -3.70638100 0.47694600 -0.46401800 +H -1.82750200 0.30823800 1.17985100 +H -0.04190500 0.35342200 -1.27711800 +H 0.06313100 1.93505200 1.32830300 +H -0.13204900 2.61032800 -0.28205800 +H 2.30914100 2.81808100 -0.05889900 +H 2.80311000 0.67765000 1.61283400 +H 3.69811800 0.80207600 0.11220500 +H 2.18862000 -0.79371600 -0.99689400 +H 2.64097400 -1.48634000 0.55891600 +H 0.52018700 -0.60403900 1.54891100 +H 0.14017700 -2.32477200 -0.92958100 +H -0.07288400 -2.79949100 0.74907700 +H -2.11655300 -1.75122800 -1.00564300 +H -2.30918100 -1.94503200 0.72558000 +""", +) + +entry( + index = 71, + label = "CC1CCC2[CH]CCCC12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {13,S} +4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {6,S} {20,S} {21,S} +6 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +7 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +8 C u0 p0 c0 {7,S} {10,S} {22,S} {23,S} +9 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +10 C u1 p0 c0 {3,S} {8,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86927,0.00852596,0.000328398,-6.4974e-07,4.22318e-10,566.757,15.9278], Tmin=(10,'K'), Tmax=(394.034,'K')), + NASAPolynomial(coeffs=[-6.36339,0.112401,-6.70296e-05,1.92787e-08,-2.14703e-12,1373.17,55.7647], Tmin=(394.034,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (4.67863,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (652.686,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.12 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.22277600 -1.49190400 0.22679800 +C -1.17788100 -0.38990700 0.39326800 +C -0.35186200 -0.46344000 1.69639700 +C -1.09767300 -0.19344400 3.01228100 +C -1.51355500 1.27211900 3.18832300 +C -0.29665500 2.20747700 3.05375500 +C 0.47735400 1.92725500 1.80798900 +C 0.82407600 0.52105900 1.42746200 +C 1.12592500 0.36101700 -0.09232200 +C -0.08622400 -0.39661000 -0.69568400 +H -2.99113700 -1.44609500 1.00397900 +H -2.73055000 -1.41209300 -0.73922000 +H -1.75624700 -2.48210900 0.27546800 +H -1.68466700 0.58304400 0.36261600 +H 0.06605500 -1.47871100 1.74803800 +H -1.97345000 -0.84733400 3.08478600 +H -0.44238600 -0.47396800 3.84719500 +H -2.26155400 1.54528600 2.43636200 +H -1.98688200 1.41032100 4.16586700 +H 0.34734900 2.05826300 3.94141000 +H -0.60921500 3.25581600 3.08664400 +H 0.99693600 2.74017600 1.30919800 +H 1.69911300 0.20268200 2.02125500 +H 2.05355500 -0.19320400 -0.25473700 +H 1.25804700 1.34043800 -0.55875600 +H -0.43355700 0.04360200 -1.63397800 +H 0.18885900 -1.43431200 -0.91614900 +""", +) + +entry( + index = 72, + label = "C=[C]CC1CCCCC1C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {5,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {10,S} {21,S} {22,S} +8 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +9 C u0 p0 c0 {10,D} {26,S} {27,S} +10 C u1 p0 c0 {7,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.47341,0.0596849,4.45005e-05,-8.46143e-08,3.27233e-11,12207.9,15.2413], Tmin=(10,'K'), Tmax=(954.956,'K')), + NASAPolynomial(coeffs=[3.87455,0.0880048,-4.71059e-05,1.22344e-08,-1.24317e-12,10763.4,6.16238], Tmin=(954.956,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (101.533,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (644.372,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 9, 'C-H': 17} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 8.38 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 22.12 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 17], rotor symmetry: 3, max scan energy: 12.51 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.76011000 -0.43870800 0.36209900 +C 2.47680100 -0.55449500 0.13323900 +C 1.50633400 -0.50940500 -0.97376800 +C 0.56673600 -1.73820200 -1.07385800 +C 1.31734500 -3.08086400 -1.24326400 +C 2.23372500 -3.10324200 -2.47359500 +C 0.31760300 -4.25238700 -1.29935700 +C -0.62958200 -4.28899800 -0.09487500 +C -1.37379500 -2.95811100 0.06017000 +C -0.39253900 -1.78298100 0.13078200 +H 4.18496600 -0.51407100 1.35993100 +H 4.47354700 -0.25463800 -0.44844500 +H 2.05671600 -0.37660000 -1.91907000 +H 0.88226600 0.38619600 -0.86142900 +H -0.03959500 -1.58717300 -1.97917500 +H 1.94448700 -3.21877200 -0.35171500 +H 3.04318600 -2.37382300 -2.40016100 +H 2.69410200 -4.08863200 -2.59131200 +H 1.66908200 -2.89165500 -3.38863500 +H -0.27368400 -4.17019500 -2.22215900 +H 0.87101800 -5.19505100 -1.37248900 +H -0.05059100 -4.48803800 0.81604500 +H -1.34064300 -5.11516800 -0.19877900 +H -2.00567000 -2.97386700 0.95422100 +H -2.04794400 -2.81896700 -0.79520100 +H 0.20080300 -1.85647300 1.05098500 +H -0.94190400 -0.83673200 0.19338300 +""", +) + +entry( + index = 73, + label = "[CH2]C=CC1CCC(C)CC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {11,S} +2 C u0 p0 c0 {5,S} {6,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {4,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {2,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {10,S} {25,S} +10 C u1 p0 c0 {9,S} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.41079,0.0562098,6.51302e-05,-1.18375e-07,4.97663e-11,343.968,14.0258], Tmin=(10,'K'), Tmax=(831.997,'K')), + NASAPolynomial(coeffs=[0.668386,0.0956333,-5.32519e-05,1.4388e-08,-1.51656e-12,-107.848,21.2943], Tmin=(831.997,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (2.83748,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (648.529,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 9, 'C-H': 17} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 8.63 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 21], rotor symmetry: 3, max scan energy: 12.75 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 4.66663600 -0.16790800 -0.12602100 +C 3.36497300 -0.16424500 0.34064000 +C 2.35605000 -1.01602700 -0.08054300 +C 0.94942100 -1.00238700 0.43261800 +C 0.57704700 -2.34220000 1.11140100 +C -0.87519100 -2.35705600 1.60718100 +C -1.88217400 -2.04102300 0.48900900 +C -3.32347300 -2.03546300 1.00710800 +C -1.51471500 -0.71109900 -0.18957500 +C -0.06519600 -0.68924400 -0.69299500 +H 5.40334000 0.52976500 0.25087800 +H 4.98870100 -0.87190400 -0.88556200 +H 3.10724600 0.56915500 1.10421700 +H 2.59062300 -1.75787400 -0.84361800 +H 0.86528600 -0.20968300 1.18873800 +H 0.72569800 -3.15636800 0.38988000 +H 1.26343100 -2.53413300 1.94181900 +H -1.10537800 -3.33192600 2.05137800 +H -0.99278800 -1.61618000 2.40999300 +H -1.79618700 -2.83412800 -0.26813700 +H -3.46263100 -1.25941300 1.76755500 +H -3.58691000 -2.99573100 1.46066400 +H -4.03573400 -1.84058300 0.19968400 +H -2.19946600 -0.51604800 -1.02248500 +H -1.66209900 0.10644100 0.52954900 +H 0.16835000 0.28430000 -1.13483300 +H 0.05549100 -1.43144100 -1.49308100 +""", +) + +entry( + index = 74, + label = "CC=C[C]1CCC(C)CC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {8,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {8,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {9,S} {23,S} {24,S} {25,S} +8 C u1 p0 c0 {4,S} {5,S} {10,S} +9 C u0 p0 c0 {7,S} {10,D} {26,S} +10 C u0 p0 c0 {8,S} {9,D} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.55566,0.0569198,4.89589e-05,-8.53505e-08,3.17626e-11,-1527.37,14.3161], Tmin=(10,'K'), Tmax=(988.324,'K')), + NASAPolynomial(coeffs=[4.14577,0.0869193,-4.57274e-05,1.1677e-08,-1.16814e-12,-3225.81,3.47367], Tmin=(988.324,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-12.6422,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (648.529,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 9, 'C-H': 17} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 5.40 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers +pivots: [7, 8], dihedral: [6, 7, 8, 21], rotor symmetry: 3, max scan energy: 12.74 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 4.25164300 0.44343400 0.90339900 +C 2.97879300 0.81827900 0.21288000 +C 2.32235400 2.02063700 0.40656000 +C 1.14311100 2.46833900 -0.18491200 +C 0.35390100 1.69002500 -1.20206600 +C 0.02994600 2.54436600 -2.44633600 +C -0.63849400 3.88004800 -2.08312600 +C -0.94059000 4.71881900 -3.32905400 +C 0.23097400 4.64974500 -1.07593300 +C 0.55203800 3.80472400 0.17419600 +H 4.13598200 -0.47456300 1.49417300 +H 5.05780800 0.24439900 0.18523300 +H 4.59258900 1.23360700 1.57729600 +H 2.56713800 0.08568100 -0.47506300 +H 2.78285800 2.70720000 1.11821300 +H 0.87431300 0.77958800 -1.50496300 +H -0.59642400 1.36775600 -0.74788800 +H 0.96011200 2.74835100 -2.99201800 +H -0.61556400 1.97585200 -3.12513600 +H -1.59406300 3.64981700 -1.58880300 +H -1.58576600 4.17643000 -4.02672000 +H -0.01785700 4.97574100 -3.86025900 +H -1.44405800 5.65394500 -3.06599500 +H 1.16990200 4.94117000 -1.56395600 +H -0.27189800 5.57668200 -0.77822000 +H 1.22099600 4.35384000 0.84320400 +H -0.38738000 3.64965000 0.72946300 +""", +) + +entry( + index = 75, + label = "C=C1[CH]C(C)CC1CCC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {8,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +5 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {1,S} {9,S} {10,D} +9 C u1 p0 c0 {2,S} {8,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.4168,0.0530354,0.000200482,-6.18465e-07,5.80483e-10,914.405,14.5923], Tmin=(10,'K'), Tmax=(272.869,'K')), + NASAPolynomial(coeffs=[0.187975,0.100367,-5.97056e-05,1.72196e-08,-1.92484e-12,1090.61,25.9761], Tmin=(272.869,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (7.59887,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (640.214,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 9, 'C-H': 17} +1D rotors: +pivots: [4, 5], dihedral: [3, 4, 5, 15], rotor symmetry: 3, max scan energy: 12.92 kJ/mol +pivots: [7, 8], dihedral: [2, 7, 8, 9], rotor symmetry: 1, max scan energy: 29.71 kJ/mol +pivots: [8, 9], dihedral: [7, 8, 9, 10], rotor symmetry: 1, max scan energy: 28.29 kJ/mol +pivots: [9, 10], dihedral: [8, 9, 10, 25], rotor symmetry: 3, max scan energy: 12.26 kJ/mol +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.98319400 -2.43796300 -1.11794300 +C 1.08321200 -1.30624800 -0.33432900 +C 0.12965300 -0.85234900 0.57145100 +C 0.52956900 0.43160100 1.24117200 +C 0.17154700 0.52531300 2.72925800 +C 2.04681200 0.49567600 0.94282200 +C 2.25719800 -0.31747800 -0.35753800 +C 3.64631100 -0.95432600 -0.49172500 +C 4.79512700 0.05957100 -0.56443500 +C 6.16444700 -0.60147700 -0.74763300 +H 1.76133400 -2.72792700 -1.81224800 +H 0.11008600 -3.07740500 -1.05840900 +H -0.82415700 -1.34010900 0.74290600 +H 0.02921400 1.26963900 0.72622100 +H 0.63629500 -0.28994500 3.29194100 +H -0.91012400 0.46621100 2.88185900 +H 0.51622200 1.47184400 3.15629500 +H 2.58700900 0.00355700 1.76134000 +H 2.41886100 1.52050600 0.87421100 +H 2.10635000 0.34911600 -1.21962600 +H 3.80843800 -1.63451100 0.35439600 +H 3.67455900 -1.57699900 -1.39352100 +H 4.61003800 0.75295000 -1.39427000 +H 4.80760300 0.67012700 0.34511100 +H 6.19998700 -1.18935900 -1.67022700 +H 6.96419800 0.14256100 -0.79712700 +H 6.39101900 -1.27763500 0.08266200 +""", +) + +entry( + index = 76, + label = "C1=C2CCCCC2CCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 C u0 p0 c0 {3,S} {6,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {8,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {7,S} {20,S} {21,S} +7 C u0 p0 c0 {6,S} {9,S} {24,S} {25,S} +8 C u0 p0 c0 {5,S} {10,S} {22,S} {23,S} +9 C u0 p0 c0 {1,S} {7,S} {10,D} +10 C u0 p0 c0 {8,S} {9,D} {26,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95298,0.00228823,0.00029804,-5.14195e-07,2.89213e-10,-11275.5,13.8082], Tmin=(10,'K'), Tmax=(458.275,'K')), + NASAPolynomial(coeffs=[-8.90374,0.114504,-6.9248e-05,2.00967e-08,-2.24845e-12,-10097.1,65.8029], Tmin=(458.275,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-93.7788,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (631.9,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 10, 'C-H': 16} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.00902400 -0.81414500 -0.06053000 +C -0.98132800 -1.55768700 0.44300600 +C -2.38789100 -1.06457200 0.66886900 +C -2.65809400 0.23663200 -0.09642400 +C -1.50547300 1.22187400 0.11144300 +C -0.16418800 0.66100800 -0.39119700 +C 1.02027600 1.48884400 0.15567200 +C 2.38498300 0.91946200 -0.24775100 +C 2.52044800 -0.54155100 0.19614600 +C 1.37119200 -1.39316000 -0.37036800 +H -0.78270800 -2.60100300 0.68153900 +H -3.09941500 -1.84037600 0.36300500 +H -2.56446500 -0.91112800 1.74325000 +H -3.60577300 0.67977400 0.22496300 +H -2.75843500 0.01236500 -1.16512200 +H -1.71309100 2.17538100 -0.38556400 +H -1.41766100 1.44156300 1.18326900 +H -0.13854000 0.75166100 -1.48938000 +H 0.92202800 2.52592700 -0.18421700 +H 0.95299400 1.51044100 1.25106900 +H 2.50167100 0.98077200 -1.33775900 +H 3.18696100 1.52607900 0.18548600 +H 3.48339400 -0.95328100 -0.12317100 +H 2.50131100 -0.59152500 1.29170000 +H 1.48994900 -1.44126700 -1.46316700 +H 1.43283100 -2.42208900 -0.00414900 +""", +) + +entry( + index = 77, + label = "C1=CC2CCCCC2CC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {7,S} {21,S} {22,S} +6 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {6,S} {19,S} {20,S} +8 C u0 p0 c0 {4,S} {10,S} {23,S} {24,S} +9 C u0 p0 c0 {2,S} {10,D} {25,S} +10 C u0 p0 c0 {8,S} {9,D} {26,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97551,0.000770442,0.000305221,-5.25694e-07,2.95626e-10,-10710.1,13.5961], Tmin=(10,'K'), Tmax=(458.379,'K')), + NASAPolynomial(coeffs=[-9.1736,0.115523,-7.03236e-05,2.05376e-08,-2.31057e-12,-9504.75,66.7749], Tmin=(458.379,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-89.0708,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (631.9,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 10, 'C-H': 16} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.02446000 0.80335300 0.28461400 +C -1.16463400 1.72068100 -0.08739600 +C -2.36071900 1.28489800 -0.48343300 +C -2.72423300 -0.17529600 -0.58884300 +C -1.66946600 -1.09029800 0.05413100 +C -0.25023000 -0.61460000 -0.27780700 +C 0.85603300 -1.56418300 0.19995600 +C 2.24790600 -1.04108500 -0.18856200 +C 2.47795600 0.39727500 0.30079100 +C 1.35183900 1.34161700 -0.14568700 +H -0.00139400 0.72296600 1.38460500 +H -0.97909200 2.79073000 -0.01858600 +H -3.13097300 2.00410500 -0.75115300 +H -2.85389300 -0.43707400 -1.64853800 +H -3.70407800 -0.34402800 -0.12667100 +H -1.81419200 -2.12346800 -0.27947200 +H -1.79962900 -1.09048800 1.14356600 +H -0.17416300 -0.53994400 -1.37363900 +H 0.79353000 -1.67266100 1.29130200 +H 0.69910500 -2.56359200 -0.22137200 +H 3.02573400 -1.70204200 0.20764900 +H 2.34498500 -1.06805900 -1.28152800 +H 3.44497100 0.76599100 -0.05649700 +H 2.53042100 0.40011900 1.39729500 +H 1.36908900 1.45320900 -1.23754400 +H 1.50958900 2.34187400 0.27319600 +""", +) + +entry( + index = 78, + label = "C1=CCC2CCCCC2C1", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {5,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {9,S} {21,S} {22,S} +8 C u0 p0 c0 {2,S} {10,S} {23,S} {24,S} +9 C u0 p0 c0 {7,S} {10,D} {25,S} +10 C u0 p0 c0 {8,S} {9,D} {26,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95993,0.00182494,0.000300479,-5.18002e-07,2.91213e-10,-10957.1,13.0332], Tmin=(10,'K'), Tmax=(458.556,'K')), + NASAPolynomial(coeffs=[-9.01487,0.115009,-6.97739e-05,2.03059e-08,-2.27708e-12,-9767.17,65.5126], Tmin=(458.556,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-91.129,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (631.9,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 10, 'C-H': 16} + +External symmetry: 2, optical isomers: 2 + +Geometry: +C -0.27136900 0.70525700 0.26102200 +C -1.53598200 1.38968600 -0.28417100 +C -2.74585200 0.49266500 -0.27412900 +C -2.67659900 -0.82647600 -0.10160500 +C -1.37921800 -1.56914900 0.08217000 +C -0.14478800 -0.73087600 -0.28985800 +C 1.15513700 -1.40311700 0.18063500 +C 2.39958300 -0.56247100 -0.13090200 +C 2.27205500 0.85006200 0.45461000 +C 0.98899500 1.53511200 -0.03206300 +H -0.37962600 0.62447100 1.35324400 +H -1.74361000 2.29635500 0.29759100 +H -1.35157300 1.73978200 -1.31083800 +H -3.71436900 0.96496900 -0.41815100 +H -3.59075000 -1.41467900 -0.08803700 +H -1.39269200 -2.48942900 -0.51491300 +H -1.29628100 -1.90278600 1.12736200 +H -0.11098600 -0.65467400 -1.38723900 +H 1.24248200 -2.39628900 -0.27460500 +H 1.09502600 -1.56497100 1.26564300 +H 3.29563000 -1.05727000 0.25789100 +H 2.52964700 -0.49250400 -1.21862900 +H 2.25898600 0.78729700 1.55044400 +H 3.14585600 1.45381500 0.18845500 +H 1.05923500 1.69758900 -1.11636900 +H 0.89106100 2.52763200 0.42244300 +""", +) + +entry( + index = 79, + label = "C=C1[CH]CCCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {6,S} {7,D} +6 C u1 p0 c0 {4,S} {5,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92979,0.00420035,0.000190984,-3.32875e-07,1.87432e-10,10741.9,12.1703], Tmin=(10,'K'), Tmax=(459.083,'K')), + NASAPolynomial(coeffs=[-4.48891,0.0775143,-4.84358e-05,1.46206e-08,-1.70265e-12,11515.3,46.2359], Tmin=(459.083,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (89.2842,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 11, 'C=C': 1, 'C-C': 6} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.54638900 0.34646800 -0.27242600 +C 1.19636400 0.08262200 -0.08758100 +C 0.23395000 1.07400500 -0.24232500 +C -1.24321500 0.86202300 -0.09340100 +C -1.59547400 -0.47953000 0.56541500 +C -0.71543100 -1.60309300 0.00841100 +C 0.76338100 -1.32557300 0.30534400 +H 2.89240600 1.34138700 -0.52797300 +H 3.29425900 -0.42993300 -0.16358300 +H 0.56650000 2.06746400 -0.53246900 +H -1.71356700 0.91493300 -1.08874300 +H -1.68397300 1.69302300 0.47168000 +H -1.43818700 -0.40684100 1.64826500 +H -2.65572300 -0.70356100 0.41504800 +H -1.00618300 -2.56801500 0.43486500 +H -0.86520200 -1.67864500 -1.07572500 +H 0.94560200 -1.46060000 1.37915200 +H 1.39879500 -2.05507200 -0.20566100 +""", +) + + +# xsc7118 + + +entry( + index = 80, + label = "CC[CH]C(=O)O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,S} {12,D} +5 O u0 p2 c0 {4,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80522,0.0263308,2.87434e-05,-5.28864e-08,2.14529e-11,-38376.5,13.033], Tmin=(10,'K'), Tmax=(911.187,'K')), + NASAPolynomial(coeffs=[4.9131,0.0393888,-2.22552e-05,6.01183e-09,-6.29174e-13,-39322.4,3.7087], Tmin=(911.187,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-319.047,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (295.164,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'C-H': 6, 'C-C': 3, 'C=O': 1, 'C-O': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.04 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 8.30 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers +pivots: [4, 6], dihedral: [3, 4, 6, 13], rotor symmetry: 1, max scan energy: 48.35 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.05677500 -1.44472300 0.08044500 +C -0.56201600 -0.17620700 0.80346800 +C 0.64861000 -0.40956200 1.62982600 +C 0.69098100 -0.06241200 3.03415700 +O -0.22563200 0.42811000 3.66877900 +O 1.89610000 -0.34600000 3.60577900 +H -1.34748500 -2.21517100 0.79836800 +H -1.92615400 -1.21378700 -0.53982400 +H -0.28149400 -1.86204400 -0.56802900 +H -1.34872800 0.23819900 1.43704700 +H -0.32924400 0.58556900 0.04397100 +H 1.53684300 -0.85060900 1.19047500 +H 1.82138800 -0.08124500 4.53358700 +""", +) + +entry( + index = 81, + label = "[CH2]OC(=O)C(C)C", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.22676,0.0730039,-0.000148538,2.44936e-07,-1.61382e-10,-34698.8,15.5118], Tmin=(10,'K'), Tmax=(480.685,'K')), + NASAPolynomial(coeffs=[3.78927,0.0516734,-3.00202e-05,8.50408e-09,-9.38612e-13,-34560.5,15.2108], Tmin=(480.685,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-288.531,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (369.994,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C-H': 9, 'C-C': 3, 'C=O': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 1, max scan energy: 4.78 kJ/mol +pivots: [5, 6], dihedral: [3, 5, 6, 11], rotor symmetry: 3, max scan energy: 10.40 kJ/mol +pivots: [5, 7], dihedral: [3, 5, 7, 14], rotor symmetry: 3, max scan energy: 13.03 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.01348900 0.62138900 0.12243900 +O 1.78262500 0.55944600 -0.46530100 +C 1.68395000 0.02190000 -1.72997400 +O 2.63950100 -0.36729700 -2.34505900 +C 0.23497700 -0.01316000 -2.17609500 +C 0.13868600 -0.22735900 -3.68796200 +C -0.52583600 -1.09715000 -1.38480000 +H 3.01744700 1.12897000 1.07190900 +H 3.87621000 0.32258000 -0.45025100 +H -0.19567200 0.95836700 -1.91036500 +H 0.59317400 -1.17809500 -3.97410400 +H 0.65502000 0.56314400 -4.23651300 +H -0.90835800 -0.23515800 -4.00070400 +H -0.46571300 -0.91936300 -0.30985000 +H -0.11541600 -2.08877400 -1.59540800 +H -1.57944200 -1.09912100 -1.67441700 +""", +) + +entry( + index = 82, + label = "[CH2]C(=O)OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {8,D} +3 C u1 p0 c0 {2,S} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u0 p2 c0 {2,D} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.74035,0.0227687,3.7224e-06,-1.3691e-08,4.80654e-12,-28330.9,10.3013], Tmin=(10,'K'), Tmax=(1177.43,'K')), + NASAPolynomial(coeffs=[5.18066,0.0275213,-1.46207e-05,3.65269e-09,-3.53323e-13,-29338.7,0.27808], Tmin=(1177.43,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-235.582,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C-H': 5, 'C-C': 1, 'C=O': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [6, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers +pivots: [2, 4], dihedral: [1, 2, 4, 5], rotor symmetry: 1, max scan energy: 48.23 kJ/mol +pivots: [4, 5], dihedral: [2, 4, 5, 8], rotor symmetry: 3, max scan energy: 3.06 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 1.96463600 0.12017600 -0.34394800 +C 0.66153100 -0.39292500 0.01698900 +O -0.37783700 0.23439900 -0.05831000 +O 0.72860100 -1.67720600 0.45763700 +C -0.52667100 -2.26140000 0.83683300 +H 2.84965600 -0.49357000 -0.25194800 +H 2.02941600 1.13500400 -0.70851800 +H -1.21532400 -2.27774000 -0.01014800 +H -0.29237000 -3.27370600 1.15894000 +H -0.98442000 -1.69581300 1.65075300 +""", +) + +entry( + index = 83, + label = "CCCC([O])=O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u1 p2 c0 {4,S} +13 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.60944,0.042521,-0.000113761,3.29271e-07,-3.17041e-10,-30675.8,12.8872], Tmin=(10,'K'), Tmax=(393.858,'K')), + NASAPolynomial(coeffs=[0.395897,0.0476856,-2.88035e-05,8.37045e-09,-9.3936e-13,-30209.6,28.1014], Tmin=(393.858,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-255.068,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (299.321,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 7, 'C-C': 3, 'C-O': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.33 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Inconsistent initial and final conformers +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 2, max scan energy: 2.65 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.31082200 0.89368000 0.26058600 +C -0.74260900 -0.49983200 -0.02275000 +C 0.70672700 -0.67846800 0.45518400 +C 0.85465200 -0.69929700 1.94810200 +O -0.05245600 -1.02773600 2.75127600 +O 1.92350300 -0.41252100 2.55067200 +H -0.71137700 1.67143700 -0.22237400 +H -2.33274600 0.98008700 -0.11616500 +H -1.33582300 1.10254300 1.33298800 +H -1.37023100 -1.26062000 0.45004300 +H -0.76943800 -0.70031100 -1.09780600 +H 1.36352900 0.10653100 0.06693300 +H 1.11534800 -1.63055000 0.09580100 +""", +) + +entry( + index = 84, + label = "CCCC(=O)O", + molecule = +""" +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.56483,0.040979,-4.94617e-05,1.12408e-07,-9.79833e-11,-59767.3,11.7369], Tmin=(10,'K'), Tmax=(467.486,'K')), + NASAPolynomial(coeffs=[0.212289,0.0525884,-3.19207e-05,9.25714e-09,-1.03486e-12,-59267.2,27.3574], Tmin=(467.486,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-496.947,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (320.107,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'C=O': 1, 'C-H': 7, 'C-C': 3, 'C-O': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.49 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 8.57 kJ/mol +pivots: [4, 6], dihedral: [3, 4, 6, 14], rotor symmetry: 1, max scan energy: 54.77 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.10897500 -0.16352400 0.04930200 +C -0.72321200 0.32455100 -0.38347200 +C 0.42377600 -0.30316200 0.41256100 +C 0.64837700 -1.76796700 0.10888800 +O 0.14780400 -2.39657100 -0.78881300 +O 1.53057800 -2.32211000 0.97733500 +H -2.29146900 0.05125100 1.10734500 +H -2.89438900 0.33011400 -0.52877200 +H -2.20985400 -1.23986900 -0.10408100 +H -0.66411600 1.41155900 -0.26844800 +H -0.57416400 0.10965500 -1.44518800 +H 1.37161500 0.20504800 0.20042200 +H 0.26976600 -0.20010300 1.49167500 +H 1.63947700 -3.24562100 0.70526900 +""", +) + +entry( + index = 85, + label = "C=CCC([O])=O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,D} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 O u1 p2 c0 {3,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96403,0.024811,6.23572e-06,-1.8006e-08,6.37961e-12,-14306,12.5482], Tmin=(10,'K'), Tmax=(1188.56,'K')), + NASAPolynomial(coeffs=[9.24161,0.0225311,-1.0425e-05,2.29806e-09,-1.96254e-13,-16654,-18.4248], Tmin=(1188.56,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-118.88,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (253.591,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C=O': 1, 'C-H': 5, 'C-C': 2, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 2, max scan energy: 2.71 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.83305900 0.17288200 0.33139700 +C -0.66923800 -0.46795000 0.33123200 +C 0.45469200 -0.18020100 -0.62674500 +C 1.70240900 0.29886900 0.06800400 +O 1.75706700 0.58988300 1.28926100 +O 2.80681300 0.45474300 -0.50776000 +H -2.04672200 0.97081100 -0.37314700 +H -2.61664900 -0.07937100 1.03610500 +H -0.48869100 -1.25673600 1.05613100 +H 0.17094600 0.58722400 -1.35435200 +H 0.73145000 -1.06996000 -1.20447300 +""", +) + +entry( + index = 86, + label = "CC=CC(=O)O", + molecule = +""" +1 O u0 p2 c0 {6,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.59609,0.0369911,-4.34554e-05,9.017e-08,-7.59562e-11,-45602.3,10.5014], Tmin=(10,'K'), Tmax=(477.782,'K')), + NASAPolynomial(coeffs=[0.762801,0.0466043,-2.93469e-05,8.68506e-09,-9.82776e-13,-45170.6,23.7627], Tmin=(477.782,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-379.175,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (270.22,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'C=C': 1, 'C-H': 5, 'C-C': 2, 'C=O': 1, 'C-O': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 8.21 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 33.07 kJ/mol +pivots: [4, 6], dihedral: [3, 4, 6, 12], rotor symmetry: 1, max scan energy: 54.75 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -1.98409600 0.58943400 0.48329800 +C -0.74645300 0.02452800 -0.13198700 +C -0.39732300 0.14105000 -1.41499400 +C 0.85624100 -0.46222400 -1.91312000 +O 1.65970400 -1.08971400 -1.26391100 +O 1.02101600 -0.22762000 -3.24095000 +H -2.58970400 -0.20720800 0.92941500 +H -2.59694500 1.12568700 -0.24364800 +H -1.72934900 1.27601500 1.29823800 +H -0.07198000 -0.52842000 0.51834800 +H -1.00826400 0.67440900 -2.13475200 +H 1.85628700 -0.65058400 -3.48843800 +""", +) + +entry( + index = 87, + label = "O=C(O)C1[CH]C1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {1,S} {5,S} {10,D} +5 O u0 p2 c0 {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 O u0 p2 c0 {4,D} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91395,0.00547962,0.000143078,-2.95457e-07,1.89634e-10,-12733.1,12.2531], Tmin=(10,'K'), Tmax=(488.041,'K')), + NASAPolynomial(coeffs=[0.910342,0.0461196,-3.10747e-05,9.70471e-09,-1.14392e-12,-12630.8,22.6342], Tmin=(488.041,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-105.892,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'C=O': 1, 'C-H': 4, 'C-C': 4, 'C-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 7], rotor symmetry: 1, max scan energy: 55.11 kJ/mol +pivots: [2, 4], dihedral: [1, 2, 4, 5], rotor symmetry: 1, max scan energy: 24.61 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.30856100 0.60914200 1.18606500 +C 1.13437500 0.15685600 0.07973100 +O 2.14524900 -0.32844100 -0.68011900 +C -0.17396600 0.06647000 -0.61947100 +C -1.15215500 1.15964100 -0.40940800 +C -1.44346700 -0.10248700 0.24816700 +H 2.95360300 -0.22525800 -0.15587400 +H -0.15823600 -0.44826200 -1.57416600 +H -0.98741700 2.14906600 -0.00841000 +H -2.19818000 -0.76638700 -0.16445600 +H -1.30746400 -0.16981600 1.32468900 +""", +) + +entry( + index = 88, + label = "CC1([O])CO1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {2,S} +5 O u1 p2 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91501,0.00615748,0.000134248,-3.32368e-07,2.59727e-10,-13846.2,10.6861], Tmin=(10,'K'), Tmax=(402.609,'K')), + NASAPolynomial(coeffs=[2.3288,0.0349767,-2.17813e-05,6.56474e-09,-7.63807e-13,-13824.3,15.581], Tmin=(402.609,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-115.121,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-H': 5, 'C-C': 2} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [6, 1, 2, 3], invalidation reason: Bond ([[2, 4]]) broke during the scan. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.25942300 -0.06929100 -0.12891300 +C 0.14070800 0.32338100 0.28568200 +O 1.06862300 -0.49746600 0.43417100 +C 0.60709600 1.81736900 -0.08262900 +O 0.14620000 1.56072100 1.17864900 +H -1.70393300 -0.66732400 0.67026800 +H -1.89299900 0.79964200 -0.30396400 +H -1.21420700 -0.68244900 -1.03070200 +H 1.67562600 1.97980900 -0.20538900 +H -0.06043100 2.31444400 -0.78917300 +""", +) + +entry( + index = 89, + label = "C=C[CH]C(=O)O", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,S} {8,D} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 O u0 p2 c0 {3,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 O u0 p2 c0 {3,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.72611,0.0221122,4.22109e-05,-8.47525e-08,4.25033e-11,-28568.9,11.1515], Tmin=(10,'K'), Tmax=(677.719,'K')), + NASAPolynomial(coeffs=[2.36006,0.0416656,-2.6499e-05,7.8545e-09,-8.86547e-13,-28647.6,15.2636], Tmin=(677.719,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-237.574,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'C=C': 1, 'C-H': 4, 'C-C': 2, 'C=O': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 41.80 kJ/mol +pivots: [4, 6], dihedral: [3, 4, 6, 11], rotor symmetry: 1, max scan energy: 51.42 kJ/mol +* Invalidated! pivots: [1, 2], dihedral: [7, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -2.12566200 -0.39708500 -0.02279600 +C -0.76391000 -0.57123900 0.01320400 +C -0.13400400 -1.80992000 0.10112300 +C 1.32333100 -1.90887200 0.13427000 +O 2.10036200 -0.97800600 0.09141400 +O 1.74025600 -3.20067900 0.22150400 +H -2.56499500 0.58985200 -0.09168600 +H -2.80336900 -1.24289100 0.01667000 +H -0.11400500 0.29840700 -0.02824600 +H -0.70498700 -2.72981700 0.14713000 +H 2.70774100 -3.17148400 0.23767000 +""", +) + +entry( + index = 90, + label = "CCC=C(O)OC", + molecule = +""" +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {17,S} +3 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {7,D} {16,S} +7 C u0 p0 c0 {1,S} {2,S} {6,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84557,0.0188613,0.000494013,-3.21543e-06,7.39352e-09,-45256.3,11.6669], Tmin=(10,'K'), Tmax=(109.026,'K')), + NASAPolynomial(coeffs=[2.80066,0.0571966,-3.33957e-05,9.45095e-09,-1.0371e-12,-45233.5,14.3923], Tmin=(109.026,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-373.272,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (394.937,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'H-O': 1, 'C-H': 9, 'C=C': 1, 'C-C': 2} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 3, max scan energy: 13.31 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 11.45 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 14], rotor symmetry: 1, max scan energy: 18.21 kJ/mol +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [6, 7], dihedral: [4, 6, 7, 15], invalidation reason: Significant difference observed between consecutive conformers + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.25139100 1.19603300 -0.03950800 +C 1.65503100 -0.18962600 0.25846600 +C 2.04146300 -1.23253100 -0.75585700 +C 2.78266700 -2.30837100 -0.46965100 +O 3.24839800 -2.57404200 0.77776900 +O 3.18847800 -3.29244800 -1.32051800 +C 2.80679300 -3.19650200 -2.68781300 +H 1.94356600 1.55535800 -1.02656800 +H 1.92533300 1.93398000 0.69997500 +H 3.34402600 1.15960900 -0.02611500 +H 1.96877900 -0.51567300 1.25249500 +H 0.56135700 -0.10143900 0.29412500 +H 1.71073800 -1.09071800 -1.77638200 +H 3.74815700 -3.39684600 0.72367200 +H 3.20647900 -2.28455100 -3.14241100 +H 1.71719600 -3.20763800 -2.79137000 +H 3.23193500 -4.06969400 -3.17942600 +""", +) + + + +# xsc7118 + + +entry( + index = 91, + label = "methyl_butanoate", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {6,S} {17,D} +6 O u0 p2 c0 {4,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.38987,0.0649692,-0.000185109,4.7994e-07,-4.23382e-10,-58152,12.7257], Tmin=(10,'K'), Tmax=(415.579,'K')), + NASAPolynomial(coeffs=[-0.703347,0.0642133,-3.7449e-05,1.05685e-08,-1.15817e-12,-57465.1,33.0507], Tmin=(415.579,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-483.522,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 10, 'C-C': 3, 'C-O': 2} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [4, 6, 7, 15], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.89965000 -0.19389800 -0.52205600 +C -1.54094100 -0.58899000 0.06413200 +C -1.03754500 -1.95089300 -0.42162600 +C -0.62360300 -1.96129500 -1.87951600 +O -0.43807600 -0.98962800 -2.56933800 +O -0.45668800 -3.22712800 -2.32273900 +C -0.02009700 -3.35810100 -3.68746500 +H -3.66802800 -0.93357200 -0.27418200 +H -3.22960400 0.77089000 -0.12808300 +H -2.84596000 -0.10754000 -1.60939500 +H -0.79780900 0.17169200 -0.19003900 +H -1.60633200 -0.61717400 1.15658900 +H -0.15833600 -2.26588000 0.15267500 +H -1.78606600 -2.73517100 -0.27192600 +H 0.94685400 -2.87267600 -3.82941000 +H -0.74536600 -2.90731600 -4.36668400 +H 0.05885700 -4.42807300 -3.86674100 +""", +) + +entry( + index = 92, + label = "methyl_propenoate", + molecule = +""" +1 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {4,D} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {10,D} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 O u0 p2 c0 {1,S} {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.77977,0.028584,4.92518e-06,-1.9189e-08,7.2973e-12,-39085.4,10.1603], Tmin=(10,'K'), Tmax=(1089.07,'K')), + NASAPolynomial(coeffs=[6.31518,0.0315155,-1.59759e-05,3.92832e-09,-3.79007e-13,-40363.7,-5.62144], Tmin=(1089.07,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-324.954,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 6, 'C-C': 1, 'C=C': 1, 'C-O': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 10], invalidation reason: + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 2.43658400 -0.58725000 0.05893000 +C 1.13643100 -0.86013900 0.12875800 +C 0.12395700 0.18581800 -0.16651800 +O 0.35629900 1.32802700 -0.48279900 +O -1.12550500 -0.31399000 -0.03340800 +C -2.19405000 0.61137600 -0.29543700 +H 2.77138600 0.40686400 -0.21573300 +H 3.18802000 -1.33824200 0.27104900 +H 0.76053600 -1.83979400 0.39921400 +H -2.13565500 0.98286400 -1.31985100 +H -2.14353900 1.45820300 0.39098100 +H -3.11200800 0.04813500 -0.14317600 +""", +) + +entry( + index = 93, + label = "COC(C)=O", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.62997,0.0397666,-0.000123364,3.22211e-07,-2.82919e-10,-52057,10.0898], Tmin=(10,'K'), Tmax=(416.185,'K')), + NASAPolynomial(coeffs=[1.00833,0.0383177,-2.21065e-05,6.1766e-09,-6.7091e-13,-51608,23.2119], Tmin=(416.185,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-432.838,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 6, 'C-C': 1, 'C-O': 2} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [6, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 9], invalidation reason: + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 1.82746900 0.42363700 -0.34510200 +O 0.42536300 0.55008500 -0.04882000 +C -0.13188200 1.74295900 -0.35987500 +C -1.59794200 1.75708600 -0.00576600 +O 0.48315400 2.65379800 -0.85248000 +H 2.40481500 1.16657000 0.20754100 +H 2.00757200 0.55851200 -1.41283900 +H 2.10125100 -0.58232200 -0.03472900 +H -1.72502500 1.56527500 1.06195800 +H -2.11884900 0.96247700 -0.54449400 +H -2.02324400 2.72427400 -0.26442700 +""", +) + +entry( + index = 94, + label = "[CH2]CC(=O)OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,D} +4 C u1 p0 c0 {1,S} {12,S} {13,S} +5 O u0 p2 c0 {2,S} {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {3,D} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75118,0.0394659,-1.86193e-05,2.86497e-09,1.60435e-13,-29808.5,11.2662], Tmin=(10,'K'), Tmax=(1623.48,'K')), + NASAPolynomial(coeffs=[18.3794,0.0128078,-2.65865e-06,-1.28931e-10,7.32385e-14,-35794.8,-70.2035], Tmin=(1623.48,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-247.885,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 7, 'C-C': 2, 'C-O': 2} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [7, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 11], invalidation reason: + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -2.47876400 0.16382800 0.30533800 +C -1.23231300 -0.39812500 -0.27281800 +C -1.47645800 -1.40560600 -1.38136700 +O -2.55130700 -1.75607700 -1.79575200 +O -0.30312700 -1.87358200 -1.85891100 +C -0.40297200 -2.84107800 -2.91955300 +H -3.44113900 -0.15349600 -0.06954600 +H -2.42593000 0.89223600 1.10322200 +H -0.60946800 -0.89288100 0.48784500 +H -0.57550800 0.38501300 -0.68102100 +H -0.91591500 -2.41232300 -3.78186500 +H -0.95075200 -3.72275300 -2.58323900 +H 0.62212900 -3.10095300 -3.17387500 +""", +) + +entry( + index = 95, + label = "COC(=O)C(C)C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {6,S} {17,D} +6 O u0 p2 c0 {4,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.39883,0.0611506,-0.000132903,3.14152e-07,-2.65036e-10,-58773.7,12.8448], Tmin=(10,'K'), Tmax=(436.196,'K')), + NASAPolynomial(coeffs=[-0.0462153,0.0629419,-3.65854e-05,1.03198e-08,-1.13213e-12,-58189.7,29.8566], Tmin=(436.196,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-488.688,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 10, 'C-C': 3, 'C-O': 2} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 12], invalidation reason: +* Invalidated! pivots: [5, 7], dihedral: [3, 5, 7, 15], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.85791800 -0.29398100 0.22006400 +O 1.49457600 -0.60355000 -0.11888700 +C 0.60825500 0.40790200 0.03049800 +O 0.91780400 1.50032500 0.43627200 +C -0.78526000 -0.02099500 -0.40392400 +C -1.84656400 0.92987800 0.15276000 +C -0.83700800 -0.11304100 -1.94225300 +H 2.93308900 0.00873900 1.26564400 +H 3.23637600 0.51287900 -0.40969400 +H 3.41742800 -1.21037000 0.04535600 +H -0.94062700 -1.02800800 -0.00277700 +H -1.67881900 1.94770900 -0.20512400 +H -2.84313400 0.60970400 -0.16194400 +H -1.82419000 0.95747500 1.24433400 +H -0.08752900 -0.80985700 -2.32147600 +H -1.82229100 -0.45866500 -2.26473100 +H -0.65893000 0.86705800 -2.39425200 +""", +) + +entry( + index = 96, + label = "[CH2]OC(C)=O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,D} +3 C u1 p0 c0 {4,S} {9,S} {10,S} +4 O u0 p2 c0 {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u0 p2 c0 {2,D} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.61764,0.0353711,-4.39668e-05,5.90306e-08,-3.79147e-11,-27881.1,11.4718], Tmin=(10,'K'), Tmax=(489.115,'K')), + NASAPolynomial(coeffs=[3.48287,0.0318325,-1.88825e-05,5.44207e-09,-6.08941e-13,-27812.4,12.5931], Tmin=(489.115,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-231.835,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 5, 'C-C': 1, 'C-O': 2} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [6, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 8], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.02103900 0.33196500 0.40425900 +O 0.70338700 0.67052000 0.28436900 +C 0.37635200 2.00476600 0.19293700 +C -1.11183700 2.16323500 0.04880800 +O 1.19473300 2.88169000 0.22639200 +H 2.18967900 -0.72307100 0.53490500 +H 2.75328900 1.11808900 0.48753200 +H -1.62254300 1.69681500 0.89423200 +H -1.45396600 1.65902200 -0.85809800 +H -1.35812000 3.22160900 0.00074100 +""", +) + +entry( + index = 97, + label = "[CH2]CCC(=O)O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,D} +4 C u1 p0 c0 {2,S} {11,S} {12,S} +5 O u0 p2 c0 {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.7104,0.036454,-7.866e-06,-8.41791e-09,3.85127e-12,-34714.4,12.6199], Tmin=(10,'K'), Tmax=(1194.1,'K')), + NASAPolynomial(coeffs=[8.92894,0.0304429,-1.47232e-05,3.4546e-09,-3.18516e-13,-36778.5,-16.9063], Tmin=(1194.1,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-288.623,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 6, 'C-C': 3, 'C-O': 1, 'H-O': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [7, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 13], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.40782300 -0.38579000 -0.05882600 +C -1.16895300 -0.60954400 0.73575100 +C -0.24413200 -1.66431100 0.12283400 +C 1.03758100 -1.85821000 0.89851400 +O 1.37190900 -1.25246500 1.88430300 +O 1.80711800 -2.82717600 0.34350800 +H -3.27591100 0.07672900 0.39360500 +H -2.41868400 -0.53563700 -1.13239000 +H -0.60117800 0.32911300 0.84238300 +H -1.41924600 -0.89441000 1.76361400 +H -0.74435300 -2.63548500 0.05118200 +H 0.02951500 -1.39799000 -0.90432300 +H 2.60479600 -2.89090200 0.88964200 +""", +) + +entry( + index = 98, + label = "COC(=O)[C](C)C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u1 p0 c0 {1,S} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {16,D} +6 O u0 p2 c0 {3,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.22912,0.0814239,-0.00027609,6.5374e-07,-5.4367e-10,-39479.8,14.0497], Tmin=(10,'K'), Tmax=(413.869,'K')), + NASAPolynomial(coeffs=[1.13291,0.058152,-3.39719e-05,9.58974e-09,-1.05046e-12,-38933.4,26.8175], Tmin=(413.869,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-328.276,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 9, 'C-C': 3, 'C-O': 2} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 11], invalidation reason: +* Invalidated! pivots: [5, 7], dihedral: [3, 5, 7, 14], invalidation reason: + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 2.72855800 -0.49725900 -0.01967300 +O 1.45830000 0.13968500 0.17194700 +C 1.20909000 1.19883500 -0.64952700 +O 2.01220000 1.57497400 -1.48688600 +C -0.09058500 1.80851000 -0.41483300 +C -1.03806700 1.30966300 0.62373400 +C -0.47792600 2.97819600 -1.25340000 +H 3.54437000 0.20679800 0.15539200 +H 2.76180600 -1.30800800 0.70553900 +H 2.81571200 -0.88815500 -1.03530000 +H -1.27401500 2.10487100 1.34376200 +H -1.99460200 1.02253400 0.16650500 +H -0.64137600 0.45511400 1.16658800 +H 0.30771400 3.22835000 -1.96418700 +H -0.68389800 3.85609100 -0.62665600 +H -1.40495600 2.77254300 -1.80499300 +""", +) + +entry( + index = 99, + label = "[CH2]C(C)C(=O)OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,S} {14,D} +5 C u1 p0 c0 {1,S} {15,S} {16,S} +6 O u0 p2 c0 {3,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 O u0 p2 c0 {4,D} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.59083,0.0507821,-2.46577e-05,4.16573e-09,1.25202e-13,-33173.7,13.138], Tmin=(10,'K'), Tmax=(1568.3,'K')), + NASAPolynomial(coeffs=[18.4231,0.0230613,-7.81339e-06,1.11569e-09,-4.38136e-14,-39069.2,-69.0571], Tmin=(1568.3,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-275.878,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 9, 'C-C': 3, 'C-O': 2} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 11], invalidation reason: +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 6], dihedral: [2, 4, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [4, 6, 7, 14], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.83473000 -1.33391200 0.29191400 +C -0.93466700 -0.37005500 -0.39944000 +C -1.57057200 0.21131300 -1.69532000 +C -0.53321200 0.77633300 0.52078200 +O -1.08924200 1.09484300 1.54118900 +O 0.54125700 1.43048600 0.02681600 +C 0.98833300 2.56418500 0.79224200 +H -2.28764000 -1.07807100 1.23911800 +H -2.09494900 -2.26603800 -0.19322600 +H -0.00519600 -0.86810200 -0.70680400 +H -2.48067000 0.76712300 -1.45828300 +H -1.83505800 -0.60148500 -2.37483100 +H -0.86919400 0.87667500 -2.20271700 +H 1.26970300 2.25722300 1.80064700 +H 1.84985300 2.95609600 0.25622000 +H 0.20113900 3.31697100 0.85744200 +""", +) + + +# xsc9101 R16a + +entry( + index = 100, + label = "CC[CH]CCCCCCCCC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} +3 C u0 p0 c0 {2,S} {4,S} {19,S} {20,S} +4 C u0 p0 c0 {3,S} {5,S} {21,S} {22,S} +5 C u0 p0 c0 {4,S} {7,S} {23,S} {24,S} +6 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +7 C u0 p0 c0 {5,S} {10,S} {25,S} {26,S} +8 C u0 p0 c0 {6,S} {12,S} {29,S} {30,S} +9 C u0 p0 c0 {11,S} {12,S} {27,S} {28,S} +10 C u0 p0 c0 {7,S} {34,S} {35,S} {36,S} +11 C u0 p0 c0 {9,S} {31,S} {32,S} {33,S} +12 C u1 p0 c0 {8,S} {9,S} {37,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.26761,0.1904,-0.00074478,1.93645e-06,-1.69101e-09,-17790.6,20.2474], Tmin=(10,'K'), Tmax=(406.283,'K')), + NASAPolynomial(coeffs=[-7.48018,0.149146,-8.58296e-05,2.38444e-08,-2.57194e-12,-15866,72.4331], Tmin=(406.283,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-147.984,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (906.277,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C-H': 25} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [13, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 10], invalidation reason: +* Invalidated! pivots: [9, 10], dihedral: [8, 9, 10, 11], invalidation reason: +* Invalidated! pivots: [10, 11], dihedral: [9, 10, 11, 12], invalidation reason: +* Invalidated! pivots: [11, 12], dihedral: [10, 11, 12, 35], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -5.42398900 1.60256000 0.29104100 +C -5.07602900 0.10914000 0.24065300 +C -5.21932000 -0.58701200 1.55466600 +C -5.32502900 -2.07410400 1.65775000 +C -3.98748900 -2.84231600 1.47671700 +C -2.95605700 -2.56475900 2.57495000 +C -1.64956200 -3.34641800 2.39626900 +C -0.61551200 -3.07380400 3.49480100 +C 0.69138400 -3.85501400 3.31687300 +C 1.72551300 -3.58214700 4.41482300 +C 3.03269100 -4.36321100 4.23797600 +C 4.05951400 -4.08401800 5.33924700 +H -4.78366500 2.12892100 1.00527400 +H -6.46146400 1.75240600 0.60206700 +H -5.29145900 2.07508000 -0.68586000 +H -4.04419900 0.00281800 -0.13950600 +H -5.70250500 -0.39414500 -0.50921400 +H -5.07666200 -0.00312600 2.45969500 +H -5.75000000 -2.34996900 2.63015400 +H -6.02461600 -2.44180300 0.89439100 +H -4.20743100 -3.91666400 1.44900500 +H -3.55865000 -2.59187100 0.49903000 +H -2.73443100 -1.49117100 2.60462700 +H -3.39510800 -2.81155000 3.55075600 +H -1.87106400 -4.42122200 2.36725000 +H -1.21227800 -3.10114300 1.41970600 +H -0.39341900 -1.99920500 3.52323200 +H -1.05282200 -3.31854900 4.47142600 +H 1.12850700 -3.61060800 2.34003200 +H 0.46916400 -4.92965200 3.28880500 +H 1.94887700 -2.50761800 4.44325400 +H 1.28928900 -3.82635400 5.39226000 +H 2.80996500 -5.43680900 4.21031100 +H 3.46902300 -4.11907700 3.26175600 +H 3.66498000 -4.35107500 6.32469000 +H 4.32927700 -3.02362400 5.36878900 +H 4.97861800 -4.65575000 5.18399500 +""", +) + +entry( + index = 101, + label = "CCC[CH]CCCCCCCC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} +2 C u0 p0 c0 {1,S} {3,S} {19,S} {20,S} +3 C u0 p0 c0 {2,S} {4,S} {21,S} {22,S} +4 C u0 p0 c0 {3,S} {6,S} {23,S} {24,S} +5 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {11,S} {25,S} {26,S} +7 C u0 p0 c0 {8,S} {10,S} {13,S} {14,S} +8 C u0 p0 c0 {7,S} {12,S} {27,S} {28,S} +9 C u0 p0 c0 {5,S} {12,S} {29,S} {30,S} +10 C u0 p0 c0 {7,S} {31,S} {32,S} {33,S} +11 C u0 p0 c0 {6,S} {34,S} {35,S} {36,S} +12 C u1 p0 c0 {8,S} {9,S} {37,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {11,S} +37 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.2803,0.188828,-0.000732641,1.90451e-06,-1.66287e-09,-17985.2,19.9863], Tmin=(10,'K'), Tmax=(406.732,'K')), + NASAPolynomial(coeffs=[-7.49207,0.149193,-8.5865e-05,2.38588e-08,-2.57414e-12,-16067.5,72.1436], Tmin=(406.732,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-149.601,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (906.277,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 11, 'C-H': 25} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [13, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 10], invalidation reason: +* Invalidated! pivots: [9, 10], dihedral: [8, 9, 10, 11], invalidation reason: +* Invalidated! pivots: [10, 11], dihedral: [9, 10, 11, 12], invalidation reason: +* Invalidated! pivots: [11, 12], dihedral: [10, 11, 12, 35], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -7.01134200 0.62737500 -0.56358700 +C -5.73950500 -0.14805500 -0.21156000 +C -5.30595500 -1.13116200 -1.30894900 +C -4.05781300 -1.88691800 -0.99510400 +C -3.63323100 -3.07805200 -1.78927700 +C -2.56707400 -3.95177100 -1.10712800 +C -3.06419800 -4.66194900 0.15733000 +C -1.99177400 -5.51894700 0.83869400 +C -2.48797900 -6.23676700 2.09912000 +C -1.41540900 -7.09235500 2.78242400 +C -1.91073800 -7.81087800 4.04275100 +C -0.83237300 -8.66285200 4.71832900 +H -7.85539500 -0.05000700 -0.72734600 +H -6.87735200 1.21432600 -1.47775700 +H -7.29162500 1.31819100 0.23618700 +H -4.92133100 0.55657400 -0.02122800 +H -5.89003300 -0.70100200 0.72226600 +H -6.12366000 -1.83772800 -1.51321900 +H -5.18066800 -0.56777700 -2.25315600 +H -3.31910300 -1.41186400 -0.35243200 +H -4.51161700 -3.69295100 -2.03306300 +H -3.23865600 -2.74982900 -2.76859500 +H -1.70016000 -3.32647300 -0.85768200 +H -2.20652400 -4.69981800 -1.82293900 +H -3.44165800 -3.91633500 0.86718600 +H -3.92326500 -5.29458300 -0.10232800 +H -1.61361900 -6.26244500 0.12485300 +H -1.13375600 -4.88522800 1.09823700 +H -3.34531100 -6.87134200 1.83970400 +H -2.86644400 -5.49347700 2.81267400 +H -1.03635900 -7.83599900 2.06921600 +H -0.55772200 -6.45837500 3.04278200 +H -2.28894700 -7.06817600 4.75571700 +H -2.76716000 -8.44492600 3.78292300 +H 0.02278300 -8.05066700 5.02169200 +H -1.21736800 -9.16095300 5.61243800 +H -0.45903600 -9.43780200 4.04144900 +""", +) + + +# xsc9101 R45 + +entry( + index = 102, + label = "C[CH]CCCC1=CCCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {8,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {10,S} {19,S} {20,S} +7 C u0 p0 c0 {9,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {3,S} {4,S} {10,D} +9 C u1 p0 c0 {5,S} {7,S} {26,S} +10 C u0 p0 c0 {6,S} {8,D} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.98543,0.113762,-0.000412968,1.1856e-06,-1.11412e-09,8944.4,16.0569], Tmin=(10,'K'), Tmax=(392.179,'K')), + NASAPolynomial(coeffs=[-5.56903,0.112125,-6.67281e-05,1.90939e-08,-2.11225e-12,10298.9,58.035], Tmin=(392.179,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (74.3189,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C-H': 17, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 4.90728700 0.12057400 0.07638800 +C 3.48794200 0.27189900 0.50525600 +C 2.47839900 -0.79708700 0.24903400 +C 1.02632900 -0.35344700 0.47630900 +C 0.01189700 -1.47193700 0.22441100 +C -1.43102300 -1.11448400 0.43870500 +C -1.95374500 0.05677800 0.81237900 +C -3.46342200 0.03116800 0.86655500 +C -3.79062700 -1.48157200 0.78292100 +C -2.52569300 -2.13416400 0.17629700 +H 5.45671100 1.06312400 0.14174800 +H 4.98071600 -0.24456000 -0.95554800 +H 5.45244200 -0.61071900 0.69764300 +H 3.23509300 1.06104600 1.20741800 +H 2.68558400 -1.67360500 0.89172600 +H 2.59389300 -1.17289200 -0.77864200 +H 0.80539400 0.49728900 -0.17718200 +H 0.91954300 0.00935500 1.50504000 +H 0.25523100 -2.33395000 0.86261300 +H 0.12810900 -1.84370400 -0.80434000 +H -1.38241600 0.95447000 1.01828900 +H -3.86732100 0.49537600 1.77222000 +H -3.89005400 0.58644600 0.01986700 +H -3.95116700 -1.87238900 1.79147000 +H -4.69456000 -1.68955400 0.20660600 +H -2.63000900 -2.30231700 -0.90472600 +H -2.30354700 -3.11144500 0.61883900 +""", +) + +entry( + index = 103, + label = "CCCCCC1=CCC[CH]1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {8,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {10,S} {19,S} {20,S} +6 C u0 p0 c0 {5,S} {9,S} {21,S} {22,S} +7 C u0 p0 c0 {3,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {4,S} {9,S} {10,D} +9 C u1 p0 c0 {6,S} {8,S} {27,S} +10 C u0 p0 c0 {5,S} {8,D} {26,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.10423,0.100965,-0.000335781,1.01926e-06,-9.91635e-10,1762.8,15.6772], Tmin=(10,'K'), Tmax=(389.309,'K')), + NASAPolynomial(coeffs=[-6.09719,0.113489,-6.80239e-05,1.95987e-08,-2.18137e-12,3100.78,59.3708], Tmin=(389.309,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (14.6111,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C-H': 17, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 4.60768600 0.06092200 -0.86475200 +C 3.17807900 -0.34646700 -1.23269400 +C 2.88284800 -1.82768400 -0.96991200 +C 1.45384000 -2.24151300 -1.33609800 +C 1.16486400 -3.73080100 -1.06931600 +C -0.24259200 -4.13450100 -1.43092200 +C -0.64578800 -4.58824500 -2.68344300 +C -2.12545500 -4.86249800 -2.71040200 +C -2.59682600 -4.51238600 -1.26658200 +C -1.33545300 -4.07599300 -0.57098500 +H 5.34248100 -0.51219800 -1.43891000 +H 4.78526300 1.12133400 -1.06390700 +H 4.80852000 -0.11560800 0.19664000 +H 2.99632800 -0.12544900 -2.29141300 +H 2.46641800 0.26813200 -0.66827200 +H 3.59541100 -2.44316100 -1.53465100 +H 3.06503900 -2.04923700 0.08990200 +H 1.26808300 -2.02634300 -2.39497200 +H 0.73802400 -1.63265000 -0.77137700 +H 1.87616200 -4.34096000 -1.63682200 +H 1.34519300 -3.94659200 -0.01044000 +H 0.00950300 -4.73711700 -3.53287800 +H -2.34252400 -5.90651100 -2.96859100 +H -2.63965600 -4.25435400 -3.46512100 +H -3.35720400 -3.72139400 -1.26725800 +H -3.06069100 -5.37309000 -0.76882500 +H -1.29618000 -3.76731600 0.46645700 +""", +) + +#Pdep 32 in xmb2011 is 528 in xsc7118 + + +entry( + index = 104, + label = "[CH2]C[C]C(=O)O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,D} +4 C u1 p0 c0 {1,S} {11,S} {12,S} +5 O u0 p2 c0 {3,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92583,0.00888833,0.000380018,-2.00308e-06,3.71141e-09,-34946.1,11.9249], Tmin=(10,'K'), Tmax=(135.48,'K')), + NASAPolynomial(coeffs=[2.67494,0.0458194,-2.88588e-05,8.84725e-09,-1.04668e-12,-34912.2,15.4593], Tmin=(135.48,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-289.844,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (303.478,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'H-O': 1, 'C-O': 1, 'C=O': 1, 'C-C': 3} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [7, 1, 2, 3], invalidation reason: Another conformer for [CH2]C[C]C[=O]O exists which is 1.35 kJ/mol lower.Significant difference observed between consecutive conformers +pivots: [2, 3], dihedral: [1, 2, 3, 10], rotor symmetry: 3, max scan energy: 10.81 kJ/mol +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 5], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [4, 6], dihedral: [2, 4, 6, 13], invalidation reason: Inconsistent initial and final conformers + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.43835100 1.32937300 0.55447600 +C -0.35088700 -0.13740700 0.26574500 +C -1.43739600 -0.63936800 -0.68828200 +C 1.00813800 -0.41997600 -0.38616900 +O 1.19956500 -0.64946500 -1.55150900 +O 2.01213200 -0.35408600 0.52226400 +H -1.02362400 1.97616400 -0.08814600 +H 0.12636400 1.76741400 1.36692500 +H -0.34050800 -0.68046400 1.21925400 +H -1.36694100 -0.12766900 -1.64996100 +H -2.42532900 -0.45245700 -0.26200200 +H -1.33600500 -1.71035700 -0.87486900 +H 2.83626300 -0.49922600 0.03374000 +""", +) + +entry( + index = 105, + label = "[CH2]C=C(OC)OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +3 C u1 p0 c0 {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {3,S} +7 O u0 p2 c0 {2,S} {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.55805,0.045802,-8.16885e-06,-1.35163e-08,6.17868e-12,-21724.9,13.7287], Tmin=(10,'K'), Tmax=(1102.03,'K')), + NASAPolynomial(coeffs=[7.84489,0.0431154,-2.2034e-05,5.47124e-09,-5.33376e-13,-23451.5,-10.9159], Tmin=(1102.03,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-180.639,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (378.308,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 4, 'C-C': 1, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers +pivots: [3, 6], dihedral: [2, 3, 6, 7], rotor symmetry: 1, max scan energy: 23.32 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 11], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [3, 6, 7, 14], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.27830800 1.99506200 1.00754800 +C 0.37516300 0.76478400 0.37072400 +C -0.70002100 -0.03216500 0.02017800 +O -0.65011400 -1.25063300 -0.57662900 +C 0.62065400 -1.85423000 -0.78719500 +O -1.96039700 0.40646000 0.20971300 +C -2.99623900 -0.56658800 0.38578200 +H 1.16882200 2.56139600 1.24316600 +H -0.68095900 2.41298700 1.27960900 +H 1.36018500 0.39524700 0.11267200 +H 1.16393800 -1.96782900 0.15645300 +H 1.22465900 -1.26908900 -1.48799400 +H 0.41769600 -2.83464900 -1.21455200 +H -2.77203900 -1.23119500 1.22582300 +H -3.89612500 0.00683600 0.60125200 +H -3.14119900 -1.16065700 -0.51789000 +""", +) + +entry( + index = 106, + label = "C[CH]C(=O)OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {5,S} {13,S} +5 O u0 p2 c0 {2,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 O u1 p2 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.44957,0.0532103,-0.000158646,3.59259e-07,-2.76993e-10,-34120.8,11.4198], Tmin=(10,'K'), Tmax=(469.835,'K')), + NASAPolynomial(coeffs=[-0.520118,0.0499243,-2.97651e-05,8.39615e-09,-9.11884e-13,-33338.5,31.9283], Tmin=(469.835,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-283.704,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (295.164,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 7, 'C-O': 2, 'C=O': 1, 'C-C': 2} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 2.58 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 1, max scan energy: 48.50 kJ/mol +pivots: [5, 6], dihedral: [3, 5, 6, 11], rotor symmetry: 3, max scan energy: 3.06 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -2.31999600 -0.13772600 0.70265000 +C -1.05243600 0.54253500 0.34849700 +C -0.95701900 1.39921800 -0.81564500 +O -1.86621900 1.63933800 -1.58976900 +O 0.29259700 1.92023300 -0.95350700 +C 0.47602100 2.78331700 -2.08458800 +H -2.18931800 -1.22747700 0.72967700 +H -2.65676500 0.15213200 1.70661100 +H -3.10182500 0.10655800 -0.01641700 +H -0.16374500 0.41416000 0.95500700 +H -0.19403200 3.64345200 -2.02683900 +H 0.27889100 2.24755100 -3.01530400 +H 1.51457100 3.10495200 -2.04191100 +""", +) + +entry( + index = 107, + label = "[CH]C[C]C(=O)OC", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,S} {14,D} +5 O u0 p2 c0 {3,S} {4,S} +6 C u2 p0 c0 {1,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 O u0 p2 c0 {4,D} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.28894,0.0721259,-0.000202634,4.27475e-07,-3.32313e-10,-4540.49,14.1127], Tmin=(10,'K'), Tmax=(429.797,'K')), + NASAPolynomial(coeffs=[2.63515,0.0503797,-2.96086e-05,8.43059e-09,-9.32018e-13,-4227.24,19.7051], Tmin=(429.797,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-37.7697,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (345.051,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 2, 'C=O': 1, 'C-C': 3} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 1, max scan energy: 4.35 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 10], rotor symmetry: 3, max scan energy: 9.92 kJ/mol +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 5], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [4, 6], dihedral: [2, 4, 6, 7], invalidation reason: Significant difference observed between consecutive conformers +pivots: [6, 7], dihedral: [4, 6, 7, 13], rotor symmetry: 3, max scan energy: 2.70 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.79598400 1.76970900 1.08090400 +C -1.08011300 0.52399500 0.74876100 +C -0.31178600 -0.05357500 1.94798900 +C -2.08462000 -0.50221200 0.19839400 +O -2.45767100 -1.49367700 0.76848100 +O -2.51881400 -0.12856500 -1.02360200 +C -3.50478800 -0.98890200 -1.62492800 +H -2.36575200 2.48529400 0.50227100 +H -0.37515600 0.73304400 -0.07282700 +H -1.00206500 -0.31959400 2.74874600 +H 0.23176700 -0.95405700 1.65624300 +H 0.40027100 0.68254200 2.32482600 +H -4.39810100 -1.03996200 -1.00062900 +H -3.10433000 -1.99517800 -1.75638900 +H -3.73480800 -0.53890600 -2.58797600 +""", +) + +entry( + index = 108, + label = "CO[C]1OCC1C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {6,S} {7,S} +6 O u0 p2 c0 {2,S} {5,S} +7 O u0 p2 c0 {4,S} {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.5041,0.0434302,-2.96478e-06,-2.07691e-08,9.64118e-12,-17045.5,12.6764], Tmin=(10,'K'), Tmax=(942.63,'K')), + NASAPolynomial(coeffs=[4.93204,0.0475433,-2.56974e-05,6.75682e-09,-6.95417e-13,-17766.6,3.47457], Tmin=(942.63,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-141.762,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (369.994,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 4, 'C-C': 3} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 3, max scan energy: 5.94 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 21.72 kJ/mol +pivots: [6, 7], dihedral: [3, 6, 7, 14], rotor symmetry: 3, max scan energy: 11.33 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.52682700 -0.05228800 0.70659900 +O -2.44296800 -0.99876400 -0.36511700 +C -2.44304000 -0.45582300 -1.60388400 +O -3.50377800 0.40159400 -1.95906100 +C -3.56628700 -0.22616900 -3.27608200 +C -2.55814900 -1.31679800 -2.84361500 +C -1.31778600 -1.56205200 -3.69083700 +H -3.45300600 0.52383700 0.64060300 +H -1.67009300 0.62862700 0.68460200 +H -2.51629700 -0.63227000 1.62788500 +H -4.58332200 -0.55531000 -3.49491700 +H -3.20853300 0.45247200 -4.05449100 +H -3.06437900 -2.26171400 -2.61205000 +H -0.61260100 -2.20765500 -3.16078500 +H -1.57562400 -2.05217300 -4.63442600 +H -0.80779600 -0.62226500 -3.91786300 +""", +) + +entry( + index = 109, + label = "[CH2]C[C]=C(O)OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 C u1 p0 c0 {3,S} {14,S} {15,S} +6 O u0 p2 c0 {2,S} {4,S} +7 O u0 p2 c0 {4,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.54872,0.050899,-2.77592e-05,7.04135e-09,-6.34597e-13,-28259.7,12.9817], Tmin=(10,'K'), Tmax=(1766.48,'K')), + NASAPolynomial(coeffs=[21.7793,0.0161415,-3.78462e-06,8.40153e-11,5.41585e-14,-35718.3,-88.2242], Tmin=(1766.48,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-235.05,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (374.151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 3, 'H-O': 1, 'C-C': 2, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers +pivots: [2, 3], dihedral: [1, 2, 3, 10], rotor symmetry: 3, max scan energy: 2.00 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [2, 4, 5, 13], invalidation reason: +* Invalidated! pivots: [4, 6], dihedral: [2, 4, 6, 7], invalidation reason: Another conformer for [CH2]C[C]=C[O]OC exists which is 7.43 kJ/mol lower.Significant difference observed between consecutive conformers +pivots: [6, 7], dihedral: [4, 6, 7, 14], rotor symmetry: 3, max scan energy: 5.10 kJ/mol +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 5], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.34242300 1.20159400 1.03414800 +C 0.85244300 0.03418400 0.46555400 +C -0.41648400 -0.60525700 0.98895800 +C 1.49324300 -0.58170500 -0.60518500 +O 2.69526700 -0.19196300 -1.11040400 +O 0.91436700 -1.59910400 -1.26950400 +C 1.76242600 -2.49921200 -1.99546500 +H 0.87270800 1.62933000 1.90905000 +H 2.16385100 1.76478500 0.60494600 +H -0.68050400 -0.17981800 1.95855200 +H -1.25511000 -0.43494000 0.30681900 +H -0.30917300 -1.68621300 1.10156300 +H 3.14821400 0.31982300 -0.42956900 +H 2.51097500 -2.94914000 -1.33676600 +H 1.09868900 -3.27020100 -2.38214000 +H 2.26419900 -1.99056000 -2.81985500 +""", +) + +entry( + index = 110, + label = "C=C[C]C(=O)OC", + molecule = +""" +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,S} {13,D} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 O u0 p2 c0 {2,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 O u0 p2 c0 {4,D} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.50256,0.0499359,-7.52477e-05,1.70774e-07,-1.51154e-10,-44059.4,11.5096], Tmin=(10,'K'), Tmax=(427.808,'K')), + NASAPolynomial(coeffs=[1.03917,0.0554599,-3.3227e-05,9.627e-09,-1.08019e-12,-43688.5,23.175], Tmin=(427.808,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-366.345,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 2, 'C=O': 1, 'C-C': 2, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 10], invalidation reason: +pivots: [2, 4], dihedral: [1, 2, 4, 5], rotor symmetry: 2, max scan energy: 24.57 kJ/mol +* Invalidated! pivots: [4, 6], dihedral: [2, 4, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [4, 6, 7, 13], invalidation reason: + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -1.05197600 1.26538900 0.11068800 +C -1.16713700 -0.06318100 0.04538100 +C -2.33566900 -0.83442300 0.59510300 +C -0.11013600 -0.90261700 -0.59849600 +O -0.17271100 -2.10785700 -0.68008900 +O 0.92682500 -0.18549200 -1.08319800 +C 1.96812500 -0.95070200 -1.71161700 +H -0.19173000 1.77701600 -0.29936100 +H -1.82124300 1.86997700 0.57868600 +H -2.82654100 -1.41106500 -0.19343200 +H -2.00570500 -1.55786400 1.34544600 +H -3.06555100 -0.16222800 1.04854400 +H 1.57475000 -1.50613300 -2.56461000 +H 2.70823200 -0.22284200 -2.03695400 +H 2.40752000 -1.65506500 -1.00334600 +""", +) + +entry( + index = 111, + label = "COC([O])=C(C)C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {16,S} +6 O u0 p2 c0 {3,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 O u1 p2 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.27459,0.0785714,-0.000300975,7.51411e-07,-6.40291e-10,-39617.9,12.9524], Tmin=(10,'K'), Tmax=(409.858,'K')), + NASAPolynomial(coeffs=[0.264799,0.0565853,-3.25425e-05,9.04006e-09,-9.75397e-13,-38939.8,30.0509], Tmin=(409.858,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-329.427,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (369.994,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 2, 'C=O': 1, 'C-C': 3} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 3, max scan energy: 3.27 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [5, 6], dihedral: [3, 5, 6, 11], rotor symmetry: 3, max scan energy: 0.65 kJ/mol (set as a FreeRotor) +pivots: [5, 7], dihedral: [3, 5, 7, 14], rotor symmetry: 3, max scan energy: 2.41 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 2.72855800 -0.49725900 -0.01967300 +O 1.45830000 0.13968500 0.17194700 +C 1.20909000 1.19883500 -0.64952700 +O 2.01220000 1.57497400 -1.48688600 +C -0.09058500 1.80851000 -0.41483300 +C -1.03806700 1.30966300 0.62373400 +C -0.47792600 2.97819600 -1.25340000 +H 3.54437000 0.20679800 0.15539200 +H 2.76180600 -1.30800800 0.70553900 +H 2.81571200 -0.88815500 -1.03530000 +H -1.27401500 2.10487100 1.34376200 +H -1.99460200 1.02253400 0.16650500 +H -0.64137600 0.45511400 1.16658800 +H 0.30771400 3.22835000 -1.96418700 +H -0.68389800 3.85609100 -0.62665600 +H -1.40495600 2.77254300 -1.80499300 +""", +) + + +entry( + index = 112, + label = "C[CH]CC(=O)O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {12,D} +5 O u0 p2 c0 {4,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.50875,0.0519286,-0.000145149,3.62118e-07,-3.19515e-10,-36129.4,12.1935], Tmin=(10,'K'), Tmax=(403.758,'K')), + NASAPolynomial(coeffs=[1.40848,0.046563,-2.79804e-05,8.10539e-09,-9.07787e-13,-35746.5,23.0631], Tmin=(403.758,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-300.412,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (303.478,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'H-O': 1, 'C-O': 1, 'C=O': 1, 'C-C': 3} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 1.79 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 13], invalidation reason: + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -1.83303400 0.14729800 -0.29483000 +C -0.84628600 -0.60554500 0.52617500 +C -0.88490500 -0.53238700 2.01137400 +C 0.18566000 -1.35511000 2.69598300 +O 1.02361400 -2.02999600 2.15733300 +O 0.09475400 -1.24476600 4.04443100 +H -1.78389900 1.23092500 -0.10723100 +H -2.86891600 -0.14785200 -0.06747800 +H -1.67303100 -0.00941000 -1.36297600 +H -0.08319300 -1.21922900 0.06703300 +H -1.85610100 -0.85970000 2.41671600 +H -0.78435600 0.50226400 2.37749700 +H 0.80389500 -1.79217700 4.41305000 +""", +) + +entry( + index = 113, + label = "[CH]CC(=O)OC", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {11,D} +4 O u0 p2 c0 {2,S} {3,S} +5 C u2 p0 c0 {1,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {3,D} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.49712,0.0537942,-0.000174147,4.36068e-07,-3.84477e-10,-541.204,13.878], Tmin=(10,'K'), Tmax=(395.77,'K')), + NASAPolynomial(coeffs=[1.8256,0.0426831,-2.58937e-05,7.54504e-09,-8.48191e-13,-189.569,23.1636], Tmin=(395.77,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-4.5167,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (278.535,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C-O': 2, 'C=O': 1, 'C-C': 2} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [7, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 3.48 kJ/mol +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 10], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.09589100 -0.83733200 0.84003200 +C 1.59676300 -0.27600000 -0.42190600 +C 0.06757700 -0.26413900 -0.51091900 +O -0.58503400 -0.85253000 -1.33151500 +O -0.45958900 0.50123200 0.46659800 +C -1.89794600 0.57007200 0.49591700 +H 2.03117900 -0.52418900 1.87354800 +H 1.94614700 0.76153800 -0.55177000 +H 1.95608200 -0.85456300 -1.27671000 +H -2.32410400 -0.42433400 0.63600900 +H -2.14071700 1.21408300 1.33797800 +H -2.27896800 0.99332900 -0.43463900 +""", +) + +entry( + index = 114, + label = "C[C]CC(=O)OC", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {6,S} {15,D} +5 C u2 p0 c0 {1,S} {2,S} +6 O u0 p2 c0 {3,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.11596,0.0861798,-0.000299164,6.34385e-07,-4.69138e-10,-6591.07,15.5155], Tmin=(10,'K'), Tmax=(462.843,'K')), + NASAPolynomial(coeffs=[0.658298,0.0556912,-3.27122e-05,9.12488e-09,-9.82336e-13,-5809.5,31.4645], Tmin=(462.843,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-54.8155,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (345.051,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 2, 'C=O': 1, 'C-C': 3} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 7.09 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 5.15 kJ/mol +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 56.38 kJ/mol +* Invalidated! pivots: [6, 7], dihedral: [4, 6, 7, 13], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.76846500 -0.71854700 -0.03057800 +C -2.01841000 0.54212300 -0.00897900 +C -0.58760400 0.87571200 0.03407400 +C 0.19992400 0.42008200 -1.19752300 +O -0.08588100 -0.50601400 -1.91202700 +O 1.29650300 1.18751800 -1.36880900 +C 2.14863600 0.82058500 -2.47072100 +H -2.58200000 -1.32359300 0.87237100 +H -3.84703900 -0.53928700 -0.08213000 +H -2.48547000 -1.32756700 -0.90118900 +H -0.43163900 1.95110900 0.15992800 +H -0.09166800 0.40133700 0.90158900 +H 1.60119200 0.88141900 -3.41231000 +H 2.96757800 1.53611600 -2.45556400 +H 2.52325100 -0.19609700 -2.34214200 +""", +) + +entry( + index = 115, + label = "CO[C]1CC(C)O1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {2,S} {6,S} {7,S} +6 O u0 p2 c0 {1,S} {5,S} +7 O u0 p2 c0 {4,S} {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.60526,0.0352456,5.19248e-05,-1.42263e-07,9.9653e-11,-18633.6,12.671], Tmin=(10,'K'), Tmax=(377.766,'K')), + NASAPolynomial(coeffs=[1.55269,0.0569793,-3.4373e-05,1.00312e-08,-1.13258e-12,-18478.5,20.5754], Tmin=(377.766,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-154.955,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (369.994,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 4, 'C-C': 3} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 3, max scan energy: 6.02 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 21.58 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 14], rotor symmetry: 3, max scan energy: 13.62 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.74067700 0.09065400 0.23386400 +O -1.88331200 0.33861800 -0.88557600 +C -2.36625200 -0.09344800 -2.07467900 +C -1.49663400 -0.10414500 -3.30718100 +C -2.07171500 -1.52782200 -3.49438400 +C -1.10902600 -2.69169800 -3.54695800 +O -2.74494600 -1.44597800 -2.18967400 +H -2.91697800 -0.98104700 0.35474600 +H -3.69788500 0.60613300 0.10605100 +H -2.22283800 0.48191200 1.10800700 +H -1.72576500 0.63111900 -4.07888300 +H -0.42447500 -0.08831900 -3.08511000 +H -2.82328600 -1.59518800 -4.28543800 +H -0.37295500 -2.61880700 -2.74287600 +H -1.64583800 -3.63770500 -3.43958400 +H -0.58096500 -2.70206900 -4.50575700 +""", +) + +entry( + index = 116, + label = "C=CCC(=O)OC", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {13,D} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 O u0 p2 c0 {2,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.26493,0.0790001,-0.000327425,8.35053e-07,-7.1612e-10,-41941.2,12.8033], Tmin=(10,'K'), Tmax=(410.868,'K')), + NASAPolynomial(coeffs=[-0.624859,0.0578059,-3.44215e-05,9.75644e-09,-1.0661e-12,-41123,34.1762], Tmin=(410.868,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-348.743,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (345.051,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 2, 'C=O': 1, 'C-C': 2, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 5.73 kJ/mol +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 56.99 kJ/mol +pivots: [6, 7], dihedral: [4, 6, 7, 13], rotor symmetry: 3, max scan energy: 2.63 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.90265300 0.44986500 0.24114900 +C -1.92098100 -0.37439500 -0.10700200 +C -0.65944600 0.05630300 -0.79951000 +C 0.59013700 -0.53761500 -0.17263900 +O 0.63778300 -1.56028000 0.46216000 +O 1.67078800 0.22165800 -0.44982400 +C 2.92604300 -0.27496000 0.05156800 +H -3.79929400 0.08562100 0.72920200 +H -2.84888100 1.51789900 0.05176800 +H -1.99619800 -1.43597800 0.10843400 +H -0.56477600 1.14295500 -0.83940300 +H -0.66444400 -0.29329200 -1.84197700 +H 3.14563900 -1.25656300 -0.37122300 +H 2.89765300 -0.35501100 1.13915500 +H 3.67184900 0.45260600 -0.26042000 +""", +) + +entry( + index = 117, + label = "[CH2]COC(=C)OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,D} {6,S} {7,S} +4 C u1 p0 c0 {1,S} {13,S} {14,S} +5 C u0 p0 c0 {3,D} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {3,S} +7 O u0 p2 c0 {2,S} {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.38678,0.0605994,-9.76889e-05,1.91596e-07,-1.55237e-10,-14513.9,13.4352], Tmin=(10,'K'), Tmax=(432.225,'K')), + NASAPolynomial(coeffs=[1.8938,0.0585207,-3.53119e-05,1.03011e-08,-1.16263e-12,-14236.4,21.1032], Tmin=(432.225,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-120.693,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 4, 'C-C': 1, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [4, 6, 7, 14], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.17726400 -0.01276500 -0.70213100 +C 1.72540200 -0.27159400 -0.59048900 +O 1.39108300 -1.38924400 -1.41939600 +C 0.11766500 -1.85267900 -1.36955300 +C -0.90741900 -1.33635600 -0.68061400 +O -0.05399500 -2.93691900 -2.15845300 +C 1.06745000 -3.80138600 -2.37154700 +H 3.57908900 0.94549100 -0.40189800 +H 3.85246400 -0.82217500 -0.94386200 +H 1.42927300 -0.50484900 0.44753100 +H 1.13792200 0.60552700 -0.89567000 +H -0.82736900 -0.41556900 -0.12638700 +H -1.86072000 -1.84071300 -0.71900600 +H 1.46326800 -4.17688700 -1.42269200 +H 0.67989600 -4.63228300 -2.95872400 +H 1.86244600 -3.29702800 -2.92278200 +""", +) + +entry( + index = 118, + label = "[CH]CCC(=O)OC", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,S} {14,D} +5 O u0 p2 c0 {3,S} {4,S} +6 C u2 p0 c0 {2,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 O u0 p2 c0 {4,D} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.36878,0.0600745,-0.000136574,2.92712e-07,-2.2644e-10,-4608.03,13.4523], Tmin=(10,'K'), Tmax=(467.054,'K')), + NASAPolynomial(coeffs=[-0.0209854,0.058894,-3.5755e-05,1.03075e-08,-1.14372e-12,-3961.87,30.7529], Tmin=(467.054,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-38.329,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (349.208,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 2, 'C=O': 1, 'C-C': 3} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 56.57 kJ/mol +pivots: [6, 7], dihedral: [4, 6, 7, 13], rotor symmetry: 3, max scan energy: 2.62 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -3.28459900 0.20028400 0.26870200 +C -1.93816200 -0.38699800 0.27450000 +C -0.79264000 0.63345800 0.10243800 +C -0.77119900 1.26619000 -1.27364600 +O -1.44265900 0.92665700 -2.21577600 +O 0.12850600 2.27094400 -1.32381900 +C 0.25689300 2.93192200 -2.59619400 +H -3.93319400 0.57241200 -0.51356700 +H -1.77597700 -0.92230000 1.21830000 +H -1.86171700 -1.13822200 -0.52585900 +H 0.17790300 0.14716700 0.25440600 +H -0.85822500 1.42850800 0.84929200 +H -0.69321400 3.37916400 -2.89214200 +H 1.01297900 3.69996900 -2.44999700 +H 0.57111100 2.22466700 -3.36535600 +""", +) + +entry( + index = 119, + label = "CO[C]1CCCO1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {2,S} {6,S} {7,S} +6 O u0 p2 c0 {3,S} {5,S} +7 O u0 p2 c0 {4,S} {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82763,0.0291918,4.16491e-05,-6.72982e-08,2.59331e-11,-25001.8,12.1782], Tmin=(10,'K'), Tmax=(936.863,'K')), + NASAPolynomial(coeffs=[4.25121,0.0497603,-2.71102e-05,7.12521e-09,-7.29761e-13,-26063.2,4.92121], Tmin=(936.863,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-207.819,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (374.151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 4, 'C-C': 3} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 3, max scan energy: 6.20 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 25.37 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.66710400 -0.05161600 -0.33585300 +O 1.45171500 -0.03097500 -1.08691000 +C 1.58700200 0.25046300 -2.41312800 +C 0.30552400 0.26852900 -3.21937900 +C 0.34545200 1.65450800 -3.89971200 +C 1.84533800 1.96609800 -3.90452100 +O 2.34243000 1.38581400 -2.68750500 +H 3.13743800 0.93430800 -0.32531700 +H 3.36670100 -0.78239400 -0.75562100 +H 2.39336900 -0.34245300 0.67754200 +H 0.29640400 -0.53793800 -3.95878700 +H -0.55974700 0.13032000 -2.56648900 +H -0.18321400 2.38963700 -3.28784400 +H -0.09017200 1.66409500 -4.90026000 +H 2.34978800 1.50483100 -4.76265800 +H 2.08540700 3.02917900 -3.88257600 +""", +) + +entry( + index = 120, + label = "CCC1O[C]1OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {6,S} {7,S} +6 O u0 p2 c0 {1,S} {5,S} +7 O u0 p2 c0 {4,S} {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.58968,0.0471267,-1.50254e-05,-5.26655e-09,3.10513e-12,-12412.6,12.5356], Tmin=(10,'K'), Tmax=(1245.03,'K')), + NASAPolynomial(coeffs=[10.6984,0.0366885,-1.73899e-05,3.99945e-09,-3.61839e-13,-15143.8,-27.1778], Tmin=(1245.03,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-103.212,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (374.151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 4, 'C-C': 3} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.28 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 1, max scan energy: 21.37 kJ/mol +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 14], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.08492500 0.39970500 -1.01439200 +C -1.97121800 0.56707200 0.50472000 +C -1.12988000 -0.50229000 1.14473400 +O 0.34631600 -0.40718100 0.92749600 +C -0.16616000 -0.23397800 2.19616200 +O 0.14900500 -1.07810700 3.20477100 +C 1.55678400 -1.21245500 3.44850200 +H -2.54183000 -0.55917200 -1.27715400 +H -1.09688800 0.43977000 -1.47910600 +H -2.69763400 1.19210000 -1.45085900 +H -1.54463900 1.54288900 0.75112100 +H -2.96591900 0.52860000 0.96594800 +H -1.47227300 -1.52988600 1.02316100 +H 1.98190900 -0.26060100 3.77973600 +H 2.06969600 -1.55079400 2.54499900 +H 1.65759800 -1.95531300 4.23719600 +""", +) + +entry( + index = 121, + label = "CCC(C)C([O])=O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {15,S} {16,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 O u1 p2 c0 {5,S} +16 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.73439,0.0402775,3.38168e-06,-2.13535e-08,7.86037e-12,-34551.3,12.8305], Tmin=(10,'K'), Tmax=(1171.9,'K')), + NASAPolynomial(coeffs=[8.91907,0.0403184,-1.93742e-05,4.50719e-09,-4.11665e-13,-36984.5,-18.2016], Tmin=(1171.9,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-287.242,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 1, 'C=O': 1, 'C-C': 4} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.14 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 14], invalidation reason: +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 5.63 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.82027600 -0.06850200 0.39239500 +C 0.49272900 -0.77227100 0.09319700 +C 0.04667500 -1.80533000 1.15190500 +C 1.02677600 -2.96327800 1.38058700 +C -0.30834400 -1.12841500 2.45140900 +O -0.13878700 -1.63423400 3.59000100 +O -0.83862200 0.01102600 2.53401700 +H 2.65667600 -0.77038100 0.43277900 +H 1.78148700 0.46944300 1.34350700 +H 2.04473000 0.66297700 -0.38761400 +H -0.29825400 -0.02381700 -0.01177500 +H 0.55577000 -1.29049200 -0.86919600 +H -0.90587500 -2.22885700 0.80333000 +H 1.98427700 -2.61209300 1.76926800 +H 0.62363400 -3.68229900 2.09615100 +H 1.21028600 -3.48719500 0.43947700 +""", +) + +entry( + index = 122, + label = "CCC=[C]OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {6,D} {15,S} +5 O u0 p2 c0 {3,S} {6,S} +6 C u1 p0 c0 {4,D} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.3143,0.0683835,-0.000196046,4.02877e-07,-2.98654e-10,7622.82,13.7522], Tmin=(10,'K'), Tmax=(456.221,'K')), + NASAPolynomial(coeffs=[2.17074,0.047617,-2.65252e-05,7.21319e-09,-7.67525e-13,8047.62,21.8839], Tmin=(456.221,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (63.3649,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (340.893,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 2, 'C-C': 2, 'C=C': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.78 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 8.68 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 11.70 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 13], rotor symmetry: 3, max scan energy: 4.36 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.29556800 0.26936100 -0.68268500 +C 1.00555600 -1.04914800 0.03629000 +C 2.19660200 -1.67458200 0.71411800 +C 3.41675000 -1.16746700 0.74290500 +O 4.49209400 -1.54770800 1.42352900 +C 5.68667800 -1.74475400 0.64715800 +H 2.04694800 0.13206400 -1.46468600 +H 0.38906900 0.66656500 -1.14676800 +H 1.67841900 1.01978400 0.01377100 +H 0.58497800 -1.77204700 -0.67488400 +H 0.21870100 -0.89266800 0.78607000 +H 2.03849200 -2.63110000 1.21991800 +H 5.97029000 -0.81631900 0.14603100 +H 6.46112600 -2.04042000 1.35253100 +H 5.53111500 -2.53269600 -0.09484200 +""", +) + +entry( + index = 123, + label = "CC[C]=C(O)OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,D} {6,S} {7,S} +5 C u1 p0 c0 {1,S} {4,D} +6 O u0 p2 c0 {3,S} {4,S} +7 O u0 p2 c0 {4,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.28652,0.0706606,-0.00016146,3.19929e-07,-2.42057e-10,-14654.3,13.4682], Tmin=(10,'K'), Tmax=(443.579,'K')), + NASAPolynomial(coeffs=[2.40261,0.0556022,-3.2663e-05,9.31585e-09,-1.03243e-12,-14349.3,19.5679], Tmin=(443.579,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-121.862,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (378.308,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 3, 'H-O': 1, 'C-C': 2, 'C=C': 1} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.18 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 13], invalidation reason: +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [4, 6, 7, 14], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.52685900 0.79420500 0.30287700 +C 1.32743300 0.89260300 -0.65480900 +C 1.41352100 1.98260100 -1.63728400 +C 0.75985800 3.07091900 -1.99922600 +O -0.35202800 3.53054400 -1.35257600 +O 1.07233900 3.90009800 -3.03611200 +C 2.23770000 3.56012200 -3.78506000 +H 2.64755200 1.72087500 0.86882100 +H 2.39192900 -0.02790100 1.01161600 +H 3.45241000 0.61623500 -0.25049600 +H 1.18834500 -0.06998600 -1.16452200 +H 0.40486300 1.04997200 -0.07228200 +H -0.51158500 4.42756400 -1.67187800 +H 2.11700700 2.58598200 -4.26826700 +H 3.11890200 3.53192500 -3.13684400 +H 2.34867300 4.33845400 -4.53828500 +""", +) + +entry( + index = 124, + label = "[CH2]OC(O)=CCC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,D} {13,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 C u1 p0 c0 {6,S} {14,S} {15,S} +6 O u0 p2 c0 {4,S} {5,S} +7 O u0 p2 c0 {4,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87521,0.0158192,0.000566185,-3.59995e-06,7.66253e-09,-20422,12.8469], Tmin=(10,'K'), Tmax=(146.267,'K')), + NASAPolynomial(coeffs=[3.10118,0.0556763,-3.42259e-05,1.02443e-08,-1.187e-12,-20419.3,14.4098], Tmin=(146.267,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-167.807,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (374.151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 3, 'H-O': 1, 'C-C': 2, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 10], invalidation reason: Another conformer for [CH2]OC[O]=CCC exists which is 1.98 kJ/mol lower.Significant difference observed between consecutive conformers +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 1, max scan energy: 12.86 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 14], rotor symmetry: 3, max scan energy: 12.91 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.55981800 1.58743600 -0.91539900 +O 2.05435600 0.80752100 0.08899300 +C 1.18996000 -0.20639500 -0.15296200 +O 0.78538400 -0.25328500 -1.45085300 +C 0.79990400 -1.03607000 0.82438100 +C 1.27730100 -0.97680100 2.24781200 +C 2.03136000 -2.24321300 2.68625600 +H 3.12549300 2.42157100 -0.53166000 +H 2.06829700 1.58403700 -1.87479100 +H 0.18692500 -0.99975700 -1.55462900 +H 0.09152300 -1.81599300 0.55856900 +H 0.41864600 -0.82859600 2.91553100 +H 1.92045300 -0.10373400 2.37570900 +H 2.92809800 -2.39194100 2.07903700 +H 2.33632100 -2.17550100 3.73476600 +H 1.40524800 -3.13446000 2.57871200 +""", +) + +entry( + index = 125, + label = "[CH2]OC(=O)CC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,D} +4 C u1 p0 c0 {5,S} {12,S} {13,S} +5 O u0 p2 c0 {3,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {3,D} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.36353,0.0584501,-0.000125211,2.09934e-07,-1.36161e-10,-31116.6,12.3376], Tmin=(10,'K'), Tmax=(502.857,'K')), + NASAPolynomial(coeffs=[3.22194,0.0420748,-2.41579e-05,6.74796e-09,-7.34858e-13,-30881.1,15.1236], Tmin=(502.857,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-258.743,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (303.478,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 7, 'C-O': 2, 'C=O': 1, 'C-C': 2} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [7, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 1, max scan energy: 5.91 kJ/mol +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 11], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.77340900 0.21498700 0.37780100 +O 1.49572400 0.69689700 0.40380300 +C 0.45489600 -0.20306500 0.39427100 +O 0.61981300 -1.39226500 0.37744400 +C -0.86501500 0.52952800 0.40723500 +C -2.06709400 -0.41075300 0.41143600 +H 3.52848900 0.97807100 0.45719700 +H 2.92711200 -0.85075200 0.42026700 +H -0.86775800 1.19001900 1.28086900 +H -0.87966700 1.19613300 -0.46180300 +H -2.05509700 -1.05914100 1.28944100 +H -2.99744000 0.16130600 0.41852000 +H -2.06498700 -1.05394600 -0.47038900 +""", +) + +entry( + index = 126, + label = "[CH2]OC(=C)OCC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {3,D} {13,S} {14,S} +5 C u1 p0 c0 {7,S} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {3,S} +7 O u0 p2 c0 {3,S} {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.46312,0.0468953,-6.07421e-06,-2.01972e-08,9.9973e-12,-16924.6,13.2876], Tmin=(10,'K'), Tmax=(922.428,'K')), + NASAPolynomial(coeffs=[5.32379,0.0492732,-2.69284e-05,7.15213e-09,-7.4247e-13,-17712.3,2.0522], Tmin=(922.428,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-140.762,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 4, 'C-C': 1, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 14], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.77915700 -1.03470300 0.48115000 +O -2.42630400 0.28289900 0.39217900 +C -3.35041900 1.27685900 0.32042200 +C -2.94598500 2.55340900 0.34344700 +O -4.60843400 0.80449300 0.22464100 +C -5.67907600 1.75661200 0.15385600 +C -6.97942700 0.98286400 0.07216100 +H -1.92292200 -1.68633000 0.40660100 +H -3.78202600 -1.32780900 0.21612800 +H -1.89091900 2.76163500 0.43083900 +H -3.63845600 3.37561300 0.27290300 +H -5.64787100 2.39396000 1.04422700 +H -5.53522900 2.39076400 -0.72778000 +H -7.10846900 0.35001900 0.95256000 +H -7.82213500 1.67671400 0.01866000 +H -6.99765300 0.34911200 -0.81691100 +""", +) + +entry( + index = 127, + label = "CCC[C]1OCO1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {7,S} {15,S} {16,S} +5 C u1 p0 c0 {2,S} {6,S} {7,S} +6 O u0 p2 c0 {4,S} {5,S} +7 O u0 p2 c0 {4,S} {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.44795,0.0626108,-0.000233873,6.9353e-07,-6.67685e-10,-18266.3,12.6698], Tmin=(10,'K'), Tmax=(384.844,'K')), + NASAPolynomial(coeffs=[-1.50707,0.0632509,-3.81254e-05,1.10201e-08,-1.22882e-12,-17508.3,36.7366], Tmin=(384.844,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-151.905,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (378.308,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 4, 'C-C': 3} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 11.21 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -2.61766200 -0.08150600 -0.40477700 +C -1.31882000 0.20239500 0.35238800 +C -1.19429400 -0.62454200 1.65040200 +C 0.05895100 -0.37663900 2.41833500 +O 1.31822200 -0.59156800 1.82898600 +C 1.70126500 0.65639900 2.40868600 +O 0.37726000 0.91417000 2.87853200 +H -3.49378900 0.15428400 0.20732700 +H -2.68184700 0.51536700 -1.31862900 +H -2.68785000 -1.13538700 -0.69161400 +H -0.45784200 -0.01803400 -0.28639600 +H -1.25963100 1.26499600 0.60791600 +H -1.23665000 -1.69511600 1.42146600 +H -2.03841100 -0.41213000 2.31574700 +H 2.03445300 1.38461400 1.66266400 +H 2.42637000 0.54308200 3.22134400 +""", +) + +entry( + index = 128, + label = "CCCC1([O])CO1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {4,S} +7 O u1 p2 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.45274,0.0475593,-1.05685e-05,-1.47478e-08,7.84718e-12,-20319.6,12.9499], Tmin=(10,'K'), Tmax=(947.695,'K')), + NASAPolynomial(coeffs=[5.79603,0.0474189,-2.57787e-05,6.80798e-09,-7.02999e-13,-21201.6,-0.539199], Tmin=(947.695,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-168.992,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (374.151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 3, 'C-C': 4} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.02 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 21.97 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[4, 6]]) broke during the scan. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.30818400 0.46186900 -0.55343300 +C 0.93397600 0.58065000 0.10995500 +C 1.00681400 0.48441800 1.63821000 +C -0.33780900 0.72002400 2.30206000 +O -1.06432000 1.70389800 2.05524000 +C -1.12437600 -0.59703800 2.80594900 +O -0.39928000 0.13638000 3.70392500 +H 2.78583500 -0.49410500 -0.31712100 +H 2.22690900 0.53198500 -1.64099800 +H 2.97886600 1.25893100 -0.21857100 +H 0.46692800 1.53226000 -0.15754000 +H 0.27133300 -0.20514800 -0.27114600 +H 1.41075700 -0.48041100 1.95501300 +H 1.68601600 1.25210400 2.02735800 +H -0.69391700 -1.52469100 2.42451200 +H -2.20851700 -0.53024900 2.86011500 +""", +) + +entry( + index = 129, + label = "C[CH]C=C(O)O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u1 p0 c0 {3,S} {5,S} {6,S} +5 O u0 p2 c0 {4,S} {12,S} +6 O u0 p2 c0 {4,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94092,0.00822426,0.000532074,-3.75017e-06,9.21298e-09,-31050.9,9.73134], Tmin=(10,'K'), Tmax=(119.136,'K')), + NASAPolynomial(coeffs=[3.15488,0.0435978,-2.63958e-05,7.79445e-09,-8.92837e-13,-31038.5,11.5837], Tmin=(119.136,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-254.015,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (303.478,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'H-O': 2, 'C-O': 2, 'C-C': 2, 'C=C': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 3.22 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 12], invalidation reason: +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 13], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.23866700 -0.25699300 -0.32812300 +C -0.84913300 0.27616800 -0.17428100 +C 0.23326900 -0.15521300 -0.93497800 +C 1.50911000 0.35987400 -0.88031600 +O 1.88966600 1.44704100 -0.15186700 +O 2.54224800 -0.19876300 -1.54860300 +H -2.61586200 -0.69446500 0.60539500 +H -2.28284100 -1.03164900 -1.09809400 +H -2.95314200 0.52795700 -0.61061600 +H -0.69637000 1.01789200 0.60753000 +H 0.09615800 -0.96177000 -1.64799600 +H 1.10662200 1.97887700 0.03551600 +H 3.26642500 0.43912500 -1.55472200 +""", +) + +entry( + index = 130, + label = "[CH]C=C(O)OC", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {10,S} +4 O u0 p2 c0 {1,S} {2,S} +5 O u0 p2 c0 {2,S} {12,S} +6 C u2 p0 c0 {3,S} {11,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83182,0.0181221,0.000266113,-1.31257e-06,2.03921e-09,4849.99,12.3652], Tmin=(10,'K'), Tmax=(209.56,'K')), + NASAPolynomial(coeffs=[3.48047,0.0419276,-2.66759e-05,8.2298e-09,-9.77478e-13,4827.17,12.6154], Tmin=(209.56,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (40.4075,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-O': 3, 'H-O': 1, 'C-C': 1, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [7, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 9], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 10], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.74772600 0.42576700 -0.15172400 +C -1.55353600 0.49363000 0.51760800 +C -1.42149300 0.86141500 1.84291100 +O -2.47108900 1.16426200 2.64635900 +O -0.21315300 1.00370400 2.41039600 +C -0.13123400 0.91525700 3.83948300 +H -3.09645600 0.15012300 -1.13226900 +H -0.62531100 0.25480900 -0.00180800 +H -3.27699300 1.01968700 2.13184200 +H -0.50178500 -0.05152700 4.19264600 +H 0.92715200 1.01305300 4.07248400 +H -0.69499200 1.71761300 4.31760500 +""", +) + +entry( + index = 131, + label = "[CH]=C(O)OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,D} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {2,S} {10,S} +5 C u1 p0 c0 {2,D} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80872,0.0169043,0.000165887,-6.73858e-07,7.8544e-10,-6451.9,10.6413], Tmin=(10,'K'), Tmax=(304.561,'K')), + NASAPolynomial(coeffs=[4.91818,0.0281814,-1.69595e-05,5.04919e-09,-5.87043e-13,-6639.36,4.63977], Tmin=(304.561,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-53.615,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C-O': 3, 'H-O': 1, 'C=C': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 7], rotor symmetry: 1, max scan energy: 13.18 kJ/mol +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 5], invalidation reason: Significant difference observed between consecutive conformers +pivots: [4, 5], dihedral: [2, 4, 5, 8], rotor symmetry: 3, max scan energy: 8.28 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.86917600 -1.20215800 -1.07823900 +C -0.83999400 -1.14750200 0.24054400 +O -1.94824800 -1.05575900 1.02072200 +O 0.27795900 -1.17728700 1.01448600 +C 1.52357200 -1.27800300 0.32203400 +H -1.57445100 -1.18463300 -1.88594800 +H -1.64754600 -1.06673900 1.93845600 +H 1.66740100 -0.41753200 -0.33765300 +H 1.56096300 -2.19701700 -0.26989400 +H 2.29371800 -1.29431000 1.09097900 +""", +) + +entry( + index = 132, + label = "C[C]C=C(O)OC", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,D} {5,S} {7,S} +4 C u0 p0 c0 {3,D} {6,S} {14,S} +5 O u0 p2 c0 {2,S} {3,S} +6 C u2 p0 c0 {1,S} {4,S} +7 O u0 p2 c0 {3,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.27953,0.0736818,-0.000207569,4.48189e-07,-3.5703e-10,-622.112,13.9541], Tmin=(10,'K'), Tmax=(420.543,'K')), + NASAPolynomial(coeffs=[2.53664,0.0525016,-3.12745e-05,9.00423e-09,-1.00425e-12,-309.852,19.8643], Tmin=(420.543,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-5.19114,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (353.365,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 7, 'C-O': 3, 'H-O': 1, 'C-C': 2, 'C=C': 1} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 3, max scan energy: 1.86 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 12], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [4, 6, 7, 13], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.90455900 1.23919900 -0.36076200 +C 1.99215000 0.09220000 -0.31138600 +C 0.64297100 -0.15293400 -0.35204300 +C 0.06813000 -1.40431300 -0.23588900 +O 0.78249500 -2.54236400 -0.03017800 +O -1.25215600 -1.59081200 -0.40937000 +C -1.86564500 -2.66128300 0.32248400 +H 3.62917600 1.16536400 -1.18159900 +H 3.47825100 1.36468000 0.56695000 +H 2.33427800 2.16850300 -0.51619500 +H -0.05245200 0.67634600 -0.49212000 +H 1.70666600 -2.27980200 0.07986700 +H -1.73564800 -2.51942500 1.40027000 +H -1.45307800 -3.62769400 0.02944100 +H -2.92343700 -2.61618500 0.07024500 +""", +) + +entry( + index = 133, + label = "COC1(O)[CH]C1C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +5 C u1 p0 c0 {1,S} {2,S} {15,S} +6 O u0 p2 c0 {2,S} {4,S} +7 O u0 p2 c0 {2,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.73971,0.0209295,0.000233992,-6.99929e-07,6.31987e-10,-11139.3,12.4489], Tmin=(10,'K'), Tmax=(368.154,'K')), + NASAPolynomial(coeffs=[3.15592,0.0572888,-3.64475e-05,1.12529e-08,-1.33636e-12,-11299.7,11.9193], Tmin=(368.154,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-92.5903,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (374.151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 3, 'H-O': 1, 'C-C': 4} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 3, max scan energy: 6.43 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 27.24 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 11], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [3, 6, 7, 14], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.61820600 0.15834800 0.77266100 +O 0.79071300 -0.97056400 1.06071200 +C 1.37958500 -2.19147200 0.75947900 +O 2.50470200 -2.49033200 1.53667300 +C 0.51701600 -3.28014400 0.30339900 +C 1.42955800 -2.66771300 -0.69544100 +C 2.60031000 -3.42393800 -1.29239900 +H 1.81627800 0.23681900 -0.30292100 +H 1.06485100 1.03708500 1.10172100 +H 2.56957700 0.09887900 1.30839600 +H 2.20937100 -2.55118100 2.45373700 +H 0.46919600 -4.30664900 0.64437900 +H 0.95567000 -1.94850600 -1.36518700 +H 3.11066800 -4.00993100 -0.52671300 +H 2.26190600 -4.10286900 -2.08097500 +H 3.32914100 -2.73555900 -1.73028800 +""", +) + +entry( + index = 134, + label = "C=CC=C(O)OC", + molecule = +""" +1 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {12,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 O u0 p2 c0 {1,S} {2,S} +7 O u0 p2 c0 {2,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.51843,0.0408733,7.34744e-06,-3.96417e-08,2.01046e-11,-31625.8,11.6006], Tmin=(10,'K'), Tmax=(759.529,'K')), + NASAPolynomial(coeffs=[3.61774,0.0496629,-2.84026e-05,7.88024e-09,-8.50772e-13,-31909.5,9.38053], Tmin=(759.529,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-263.004,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 7, 'C-O': 3, 'H-O': 1, 'C=C': 2, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +pivots: [4, 5], dihedral: [3, 4, 5, 12], rotor symmetry: 1, max scan energy: 19.42 kJ/mol +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [4, 6, 7, 13], invalidation reason: + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 1.93217300 -1.96209300 1.26627600 +C 1.67840700 -0.83961000 0.58043900 +C 0.35799300 -0.30171900 0.32108300 +C 0.14778600 0.83320100 -0.37503400 +O 1.15677600 1.56838000 -0.89216000 +O -1.04231200 1.41208700 -0.66750600 +C -2.23684400 0.78390100 -0.20642600 +H 1.13576600 -2.56662200 1.68957900 +H 2.94603800 -2.30846700 1.42383200 +H 2.51194600 -0.27130800 0.17759700 +H -0.49831100 -0.83872100 0.70570700 +H 0.76220100 2.32521000 -1.34166600 +H -2.24896700 0.72590800 0.88583200 +H -2.33656600 -0.21984100 -0.62962400 +H -3.05472000 1.41301500 -0.55176000 +""", +) + +entry( + index = 135, + label = "CC=C=C(O)OC", + molecule = +""" +1 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,D} {14,S} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 O u0 p2 c0 {2,S} {4,S} +6 C u0 p0 c0 {3,D} {4,D} +7 O u0 p2 c0 {4,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.24619,0.0721217,-0.000167374,2.92288e-07,-1.9744e-10,-22149.2,12.53], Tmin=(10,'K'), Tmax=(472.715,'K')), + NASAPolynomial(coeffs=[3.85755,0.0474749,-2.73726e-05,7.6993e-09,-8.44624e-13,-21989.4,12.3399], Tmin=(472.715,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-184.183,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (345.051,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 7, 'C-O': 3, 'H-O': 1, 'C=C': 2, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 3, max scan energy: 6.38 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 12], rotor symmetry: 1, max scan energy: 12.20 kJ/mol +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: Significant difference observed between consecutive conformers +pivots: [6, 7], dihedral: [4, 6, 7, 13], rotor symmetry: 3, max scan energy: 8.32 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.88414300 -0.87108900 -0.11785200 +C 2.03891200 0.37746700 -0.17776900 +C 0.73948400 0.41433300 -0.31327300 +C -0.56232900 0.38265400 -0.46964600 +O -1.17209300 0.34906900 -1.68503000 +O -1.50049900 0.39117200 0.52603400 +C -1.01310000 0.47123000 1.86315000 +H 3.62265800 -0.87178200 -0.92729100 +H 3.44563500 -0.91403200 0.82234700 +H 2.27273700 -1.77012500 -0.20336000 +H 2.59619800 1.31530500 -0.10436900 +H -2.10551200 0.54055200 -1.53185500 +H -0.42054000 1.37964300 2.00676500 +H -0.39688300 -0.39980600 2.10493300 +H -1.89382400 0.49286400 2.50263300 +""", +) + +entry( + index = 136, + label = "[CH2]C=C(O)OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u1 p0 c0 {3,S} {11,S} {12,S} +5 O u0 p2 c0 {1,S} {2,S} +6 O u0 p2 c0 {2,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89588,0.0112987,0.00029919,-1.36013e-06,2.14183e-09,-24528.4,10.9744], Tmin=(10,'K'), Tmax=(159.689,'K')), + NASAPolynomial(coeffs=[2.50219,0.0462074,-2.87017e-05,8.68275e-09,-1.01539e-12,-24483.9,15.1414], Tmin=(159.689,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-203.738,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C-O': 3, 'H-O': 1, 'C-C': 1, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [7, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 10], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 11], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 1.91549100 -1.15209100 0.48692900 +C 1.35579600 -0.24286600 -0.40490000 +C 1.80118600 -0.03145000 -1.69209100 +O 2.85104600 -0.71694300 -2.19776600 +O 1.30322200 0.83640100 -2.61137200 +C 0.18858300 1.64759300 -2.25262600 +H 1.51014700 -1.26243400 1.48311200 +H 2.76163600 -1.76526200 0.20900100 +H 0.50900100 0.34871900 -0.07964600 +H 2.98723300 -0.41272600 -3.10303200 +H 0.43336400 2.29893900 -1.40789800 +H -0.03300600 2.25282300 -3.12953800 +H -0.68020900 1.03128700 -2.00142000 +""", +) + +entry( + index = 137, + label = "CC=CC([O])OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {5,D} {16,S} +5 C u0 p0 c0 {2,S} {4,D} {15,S} +6 O u0 p2 c0 {1,S} {3,S} +7 O u1 p2 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.356,0.0676874,-0.000186788,4.57664e-07,-3.98249e-10,-16355.9,13.4498], Tmin=(10,'K'), Tmax=(408.119,'K')), + NASAPolynomial(coeffs=[0.711078,0.0601369,-3.60081e-05,1.03951e-08,-1.16094e-12,-15861.3,27.255], Tmin=(408.119,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-136.01,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 3, 'C-C': 2, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [4, 6, 7, 14], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -3.18232800 0.09416800 -0.36749500 +C -1.70837100 0.34424100 -0.48354700 +C -0.77670100 -0.59788700 -0.39441500 +C 0.71935100 -0.33017800 -0.49832400 +O 1.36200500 -0.86712600 0.55725600 +O 0.94770800 1.03475500 -0.73773200 +C 2.32194300 1.39630900 -0.79645000 +H -3.40506800 -0.96147700 -0.19724800 +H -3.60897600 0.67203400 0.45963500 +H -3.70502000 0.41388900 -1.27557700 +H -1.38958700 1.36750000 -0.65551400 +H -1.02163400 -1.63937400 -0.21311900 +H 1.11686000 -0.92259100 -1.36470000 +H 2.83789600 0.86114300 -1.60607000 +H 2.35229300 2.46547100 -1.00275400 +H 2.83036600 1.18992900 0.14880800 +""", +) + +entry( + index = 138, + label = "CC=[C]C(O)OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,D} {15,S} +5 O u0 p2 c0 {1,S} {3,S} +6 C u1 p0 c0 {1,S} {4,D} +7 O u0 p2 c0 {1,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.32867,0.0660916,-0.00013771,2.70855e-07,-2.05763e-10,-14151.7,13.0678], Tmin=(10,'K'), Tmax=(448.052,'K')), + NASAPolynomial(coeffs=[2.09873,0.0559123,-3.27924e-05,9.3424e-09,-1.03461e-12,-13829.1,20.3843], Tmin=(448.052,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-117.682,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (378.308,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 3, 'H-O': 1, 'C-C': 2, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 13], invalidation reason: +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: +pivots: [6, 7], dihedral: [4, 6, 7, 14], rotor symmetry: 3, max scan energy: 6.90 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.74198600 -0.36436100 1.22336000 +C -2.00732100 -0.53216600 -0.07972800 +C -2.25592800 -1.42801100 -1.00241800 +C -1.74465200 -1.81477000 -2.33862600 +O -2.78565700 -1.94517400 -3.28747700 +O -0.78762500 -0.84767900 -2.72405300 +C -0.01453100 -1.23453800 -3.85667800 +H -2.05606200 -0.47745100 2.06937900 +H -3.17554200 0.63853200 1.29590800 +H -3.54316700 -1.09724500 1.32658900 +H -1.18343100 0.16376100 -0.27253700 +H -1.28034600 -2.80915100 -2.30812100 +H -3.31530400 -1.14013200 -3.23535600 +H -0.65347900 -1.43021400 -4.72252000 +H 0.58325600 -2.12988500 -3.63964800 +H 0.65492300 -0.40317500 -4.07582000 +""", +) + +entry( + index = 139, + label = "[CH2]OC(O)C=CC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {2,S} {3,D} {13,S} +5 C u1 p0 c0 {6,S} {14,S} {15,S} +6 O u0 p2 c0 {1,S} {5,S} +7 O u0 p2 c0 {1,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.63867,0.0354696,0.000116109,-4.66377e-07,5.67956e-10,-20908.6,12.7334], Tmin=(10,'K'), Tmax=(209.045,'K')), + NASAPolynomial(coeffs=[2.55208,0.056261,-3.30792e-05,9.40099e-09,-1.03444e-12,-20863.2,16.2748], Tmin=(209.045,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-173.82,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 3, 'H-O': 1, 'C-C': 2, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 11], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +pivots: [6, 7], dihedral: [5, 6, 7, 14], rotor symmetry: 3, max scan energy: 7.79 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.92995500 -0.64464300 -0.22954300 +O 1.58474900 -0.56572500 -0.43688300 +C 0.96265000 -1.77029700 -0.90069700 +O 1.07297300 -2.80956600 0.03436600 +C -0.45350700 -1.39829500 -1.24600400 +C -1.49891100 -2.20231400 -1.06860700 +C -2.91563100 -1.86304500 -1.42209000 +H 3.35584600 0.27440000 0.14702600 +H 3.35324400 -1.61194400 0.01340500 +H 1.51669000 -2.12474100 -1.77814100 +H 0.53226900 -2.56516800 0.79677900 +H -0.57211600 -0.40972800 -1.68016400 +H -1.32645800 -3.19033600 -0.64646400 +H -3.31564100 -2.57362300 -2.15370800 +H -2.99866600 -0.85790600 -1.84084000 +H -3.56509500 -1.92251100 -0.54189600 +""", +) + +entry( + index = 140, + label = "C[C]=CC(O)OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {15,S} +5 O u0 p2 c0 {1,S} {2,S} +6 C u1 p0 c0 {3,S} {4,D} +7 O u0 p2 c0 {1,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.40692,0.0570498,-7.98521e-05,1.42408e-07,-1.09091e-10,-15377.7,13.0876], Tmin=(10,'K'), Tmax=(458.815,'K')), + NASAPolynomial(coeffs=[1.8709,0.0566602,-3.35252e-05,9.63079e-09,-1.07425e-12,-15091.7,20.8819], Tmin=(458.815,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-127.877,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (378.308,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 3, 'H-O': 1, 'C-C': 2, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 13], invalidation reason: +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: +pivots: [6, 7], dihedral: [4, 6, 7, 14], rotor symmetry: 3, max scan energy: 6.97 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.84088100 0.06164100 0.54576400 +C 1.98629200 0.05102700 -0.64785700 +C 0.73714000 0.01317900 -1.04166400 +C -0.48025600 -0.04018200 -0.12566400 +O -0.26885100 0.58507600 1.12464300 +O -1.54037500 0.54533500 -0.84211900 +C -2.81343100 0.35844000 -0.23400400 +H 3.44980400 0.97061300 0.58845000 +H 2.23459800 0.00997800 1.46052600 +H 3.52929900 -0.78966700 0.54086000 +H 0.48687600 -0.00929400 -2.10104800 +H -0.73122300 -1.07857600 0.13295700 +H 0.02390800 1.48594900 0.93586400 +H -2.84254600 0.78761200 0.77173800 +H -3.06785300 -0.70857500 -0.17420400 +H -3.54057700 0.86397500 -0.86874200 +""", +) + +entry( + index = 141, + label = "C=C[CH]C(O)OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {4,S} {12,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 O u0 p2 c0 {1,S} {2,S} +7 O u0 p2 c0 {1,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.5362,0.0431191,5.35289e-06,-3.24445e-08,1.44797e-11,-26217.6,13.0896], Tmin=(10,'K'), Tmax=(910.211,'K')), + NASAPolynomial(coeffs=[4.93532,0.0500009,-2.74617e-05,7.31775e-09,-7.61267e-13,-27012,3.50621], Tmin=(910.211,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-218.009,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 3, 'H-O': 1, 'C-C': 2, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 15.82 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 13], rotor symmetry: 1, max scan energy: 24.31 kJ/mol +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: Significant difference observed between consecutive conformers +pivots: [6, 7], dihedral: [4, 6, 7, 14], rotor symmetry: 3, max scan energy: 6.97 kJ/mol +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -3.07959000 -0.18395100 -0.12150900 +C -1.69820200 -0.20935600 -0.15095100 +C -0.88337300 0.14269900 0.91164600 +C 0.61467300 0.13067900 0.89099000 +O 1.14318100 1.37027000 1.34829300 +O 1.05769300 -0.19075100 -0.40218200 +C 2.45600500 -0.43964700 -0.48471700 +H -3.66575400 -0.47174500 -0.98479600 +H -3.61919000 0.12371100 0.76770000 +H -1.20258000 -0.52505200 -1.06364700 +H -1.32062700 0.45821300 1.85453600 +H 1.01205600 -0.59652500 1.61528300 +H 0.72668900 2.06207800 0.81894300 +H 2.73699800 -1.31146600 0.12133600 +H 3.03259900 0.42769800 -0.15151900 +H 2.67625500 -0.64665200 -1.53150000 +""", +) + +entry( + index = 142, + label = "[CH2]OC(=CC)OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,D} {14,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 C u1 p0 c0 {7,S} {15,S} {16,S} +6 O u0 p2 c0 {2,S} {4,S} +7 O u0 p2 c0 {4,S} {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.37994,0.0597343,-9.4818e-05,1.7165e-07,-1.28666e-10,-15638.1,13.1651], Tmin=(10,'K'), Tmax=(460.344,'K')), + NASAPolynomial(coeffs=[2.00861,0.0562218,-3.31011e-05,9.46856e-09,-1.05252e-12,-15348.4,20.4927], Tmin=(460.344,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-130.043,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (378.308,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 4, 'C-C': 1, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 7], invalidation reason: Significant difference observed between consecutive conformers +pivots: [4, 5], dihedral: [3, 4, 5, 11], rotor symmetry: 3, max scan energy: 2.88 kJ/mol +* Invalidated! pivots: [6, 7], dihedral: [3, 6, 7, 14], invalidation reason: Significant difference observed between consecutive conformers + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.65450600 -0.40860500 -0.62045300 +O 1.57768500 -0.88885100 0.07177400 +C 1.26398600 -2.21249300 0.10056400 +C 0.12288700 -2.62391300 0.67295800 +C -0.88776700 -1.70368700 1.29447400 +O 2.21788600 -2.97286800 -0.48489300 +C 2.00845800 -4.37839900 -0.53798300 +H 2.81997400 0.63995100 -0.42813300 +H 3.43370700 -1.09348000 -0.91345600 +H -0.08114900 -3.68550100 0.69502700 +H -1.87284500 -1.82436500 0.82979100 +H -0.59207600 -0.66027900 1.18845000 +H -1.01288400 -1.91091500 2.36356700 +H 1.09634100 -4.61715700 -1.09400000 +H 1.94429800 -4.80390400 0.46857200 +H 2.87325700 -4.78925100 -1.05560300 +""", +) + +entry( + index = 143, + label = "CC(C)C([O])=O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u1 p2 c0 {4,S} +13 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.59609,0.039864,-5.42657e-05,1.14574e-07,-9.82526e-11,-31597.8,11.9958], Tmin=(10,'K'), Tmax=(440.548,'K')), + NASAPolynomial(coeffs=[1.73789,0.0441893,-2.6274e-05,7.57032e-09,-8.45982e-13,-31312.3,20.8192], Tmin=(440.548,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-262.731,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (295.164,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 7, 'C-O': 1, 'C=O': 1, 'C-C': 3} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 10.70 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 11], rotor symmetry: 3, max scan energy: 10.72 kJ/mol +pivots: [2, 4], dihedral: [1, 2, 4, 5], rotor symmetry: 2, max scan energy: 2.72 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 1.36048900 0.44617300 -0.06257300 +C -0.11790400 0.13758600 -0.33412000 +C -0.50047500 -1.32312400 -0.06104100 +C -1.01382700 1.08058700 0.42833100 +O -0.68732800 2.24475100 0.77592300 +O -2.19268100 0.81354200 0.77717100 +H 1.99479300 -0.15685000 -0.71603500 +H 1.62334700 0.21698600 0.97339900 +H 1.58763200 1.49847300 -0.24317800 +H -0.32825900 0.35792600 -1.39026800 +H -0.28395000 -1.59636300 0.97496900 +H -1.56305300 -1.49701800 -0.24058500 +H 0.06920200 -1.98759200 -0.71444900 +""", +) + +entry( + index = 144, + label = "CC(C)[C]1OCO1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {7,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {6,S} {7,S} +6 O u0 p2 c0 {4,S} {5,S} +7 O u0 p2 c0 {4,S} {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.71639,0.0415709,-2.8447e-06,-1.54698e-08,6.06013e-12,-19359.2,11.6413], Tmin=(10,'K'), Tmax=(1198.58,'K')), + NASAPolynomial(coeffs=[9.86019,0.0372613,-1.7718e-05,4.07562e-09,-3.67906e-13,-21995.2,-23.9643], Tmin=(1198.58,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-160.935,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (369.994,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 4, 'C-C': 3} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.36 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 12], rotor symmetry: 3, max scan energy: 12.37 kJ/mol +pivots: [2, 4], dihedral: [1, 2, 4, 5], rotor symmetry: 1, max scan energy: 14.15 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -1.11251900 -1.24299300 1.37626600 +C -0.70440900 -0.47181200 0.11384800 +C 0.58838200 0.33245900 0.30571800 +C -0.55541000 -1.41523800 -1.03779900 +O -1.63519800 -2.20823000 -1.46047200 +C -1.27349600 -1.83058600 -2.78994100 +O -0.26145600 -0.93580300 -2.32510700 +H -1.29482400 -0.54995000 2.20137700 +H -2.02440900 -1.82011800 1.20774700 +H -0.32268600 -1.93629400 1.67836400 +H -1.51656800 0.23167600 -0.14124800 +H 1.41590200 -0.32593500 0.58409500 +H 0.45905100 1.07456600 1.09748800 +H 0.86579000 0.85691600 -0.61134500 +H -2.08247200 -1.31541100 -3.31710400 +H -0.86972300 -2.66361100 -3.37433200 +""", +) + +entry( + index = 145, + label = "CC(C)C1([O])CO1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {8,S} +3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {2,S} {3,S} +7 H u0 p0 c0 {1,S} +8 O u1 p2 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87818,0.0130762,0.00038359,-1.72512e-06,2.69071e-09,-21523.9,12.1883], Tmin=(10,'K'), Tmax=(161.225,'K')), + NASAPolynomial(coeffs=[2.05921,0.0582045,-3.62677e-05,1.09676e-08,-1.28074e-12,-21465.3,17.6443], Tmin=(161.225,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-178.719,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (374.151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 3, 'C-C': 4} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.28 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 12], rotor symmetry: 3, max scan energy: 13.86 kJ/mol +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 5], invalidation reason: Bond ([[4, 7]]) broke during the scan.Bond ([[4, 7]]) broke during the scan. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 0.82890000 -1.42780800 -0.25730000 +C 0.35282700 0.02708200 -0.34944600 +C -0.68927000 0.36111400 0.73006600 +C -0.25366900 0.29417700 -1.72329800 +O -1.18353100 -0.38198000 -2.20785200 +C 0.69306100 1.02694800 -2.79234500 +O -0.20579800 1.78215000 -2.09325600 +H -0.00279700 -2.11291900 -0.43556000 +H 1.23880500 -1.63252100 0.73486300 +H 1.60716800 -1.64424700 -0.99471400 +H 1.20713700 0.69896000 -0.22447300 +H -0.26888800 0.20168600 1.72629300 +H -1.00933400 1.40264500 0.65555800 +H -1.56964200 -0.27775900 0.62220300 +H 1.74148400 1.05317800 -2.48862900 +H 0.48270600 0.83854100 -3.84309500 +""", +) + +entry( + index = 146, + label = "[CH2]OC(O)=C(C)C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 C u1 p0 c0 {6,S} {14,S} {15,S} +6 O u0 p2 c0 {4,S} {5,S} +7 O u0 p2 c0 {4,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.29731,0.0576267,-5.0266e-05,3.65371e-08,-1.45005e-11,-21596.4,13.0925], Tmin=(10,'K'), Tmax=(645.324,'K')), + NASAPolynomial(coeffs=[3.83291,0.0514797,-2.94066e-05,8.19906e-09,-8.92337e-13,-21606.7,11.1992], Tmin=(645.324,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-179.642,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (374.151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 3, 'H-O': 1, 'C-C': 2, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 10], invalidation reason: Significant difference observed between consecutive conformers +pivots: [5, 6], dihedral: [3, 5, 6, 11], rotor symmetry: 3, max scan energy: 5.84 kJ/mol +pivots: [5, 7], dihedral: [3, 5, 7, 14], rotor symmetry: 3, max scan energy: 5.07 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.64298200 -0.47194500 -0.61847100 +O 1.50107100 -0.94134000 -0.03737800 +C 0.63036100 -0.06219000 0.57249600 +O 0.81242400 1.25226800 0.26468200 +C -0.30314400 -0.50200400 1.42427200 +C -1.31165500 0.44163800 2.01941900 +C -0.37787800 -1.94480100 1.84181600 +H 3.22435900 -1.26389600 -1.06572200 +H 3.10903600 0.41071100 -0.19749900 +H 1.02260100 1.32379200 -0.67758600 +H -2.33091500 0.07760000 1.84232600 +H -1.22561500 1.44482300 1.60408500 +H -1.18806000 0.51269700 3.10712800 +H -0.28345400 -2.03834600 2.93066200 +H -1.35013800 -2.37493300 1.57281200 +H 0.40067100 -2.54899800 1.37864600 +""", +) + +entry( + index = 147, + label = "C[C](C)C(=O)O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {12,D} +5 O u0 p2 c0 {4,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.73912,0.0319689,1.55584e-06,-1.66783e-08,6.46762e-12,-41330.4,12.0455], Tmin=(10,'K'), Tmax=(1114.98,'K')), + NASAPolynomial(coeffs=[6.79233,0.0332546,-1.66392e-05,4.0458e-09,-3.86521e-13,-42772,-6.42837], Tmin=(1114.98,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-343.626,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (303.478,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'H-O': 1, 'C-O': 1, 'C=O': 1, 'C-C': 3} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [7, 1, 2, 3], invalidation reason: +pivots: [2, 3], dihedral: [1, 2, 3, 10], rotor symmetry: 3, max scan energy: 0.68 kJ/mol (set as a FreeRotor) +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 5], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [4, 6], dihedral: [2, 4, 6, 13], invalidation reason: Inconsistent initial and final conformersInconsistent initial and final conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.67222300 1.28886800 -0.03598700 +C -0.11050100 -0.09013900 0.01732400 +C -1.03349700 -1.26031900 -0.03938000 +C 1.32990000 -0.23928200 0.12358100 +O 2.12735600 0.68204400 0.17338300 +O 1.74835600 -1.53979200 0.16575300 +H -1.37453400 1.45515200 0.79150300 +H 0.11711500 2.03675100 0.01480200 +H -1.24697200 1.43942500 -0.95936500 +H -1.62842300 -1.23687900 -0.96225900 +H -0.50262300 -2.20830200 0.00778800 +H -1.75579800 -1.22117500 0.78702300 +H 2.71221400 -1.49965200 0.23559600 +""", +) + +entry( + index = 148, + label = "CO[C]1OC1(C)C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {6,S} {7,S} +6 O u0 p2 c0 {1,S} {5,S} +7 O u0 p2 c0 {4,S} {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.55824,0.0480628,-2.21555e-05,3.40884e-09,1.49524e-13,-15020.1,12.4488], Tmin=(10,'K'), Tmax=(1662.32,'K')), + NASAPolynomial(coeffs=[20.866,0.0172014,-4.04027e-06,4.70717e-11,6.80871e-14,-22264.5,-84.3295], Tmin=(1662.32,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-124.981,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (374.151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 4, 'C-C': 3} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 3, max scan energy: 4.82 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +pivots: [5, 6], dihedral: [3, 5, 6, 11], rotor symmetry: 3, max scan energy: 8.49 kJ/mol +* Invalidated! pivots: [5, 7], dihedral: [3, 5, 7, 14], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.37981900 -1.02871700 0.42220500 +O 1.76495600 0.24708600 0.62317900 +C 0.82874900 0.55863900 -0.31130700 +O 0.11645400 1.69590400 -0.11373600 +C -0.63435000 0.40044100 -0.22193100 +C -1.45606500 0.26522500 -1.47643000 +C -1.28054200 -0.00141200 1.07941300 +H 2.88819900 -1.06669000 -0.54504000 +H 3.10602900 -1.14656300 1.22458700 +H 1.64202500 -1.83648400 0.47584700 +H -0.89288300 0.60892400 -2.34415300 +H -2.37673600 0.85193500 -1.39880200 +H -1.73518200 -0.78128700 -1.63410000 +H -2.18423400 0.59019200 1.25748600 +H -0.59331800 0.14808400 1.91216100 +H -1.57284300 -1.05597300 1.04932600 +""", +) + +entry( + index = 149, + label = "C[C](C)C.O=C=O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {15,D} {16,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 O u0 p2 c0 {5,D} +16 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.74434,0.134609,-0.000604641,1.39344e-06,-1.1197e-09,-46065.9,16.7199], Tmin=(10,'K'), Tmax=(410.657,'K')), + NASAPolynomial(coeffs=[3.22581,0.0536081,-3.00296e-05,8.09839e-09,-8.48126e-13,-45462,22.66], Tmin=(410.657,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-383.052,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 1, 'C=O': 1, 'C-C': 4} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: Bond ([[6, 8]]) broke during the scan. +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 11], invalidation reason: Bond ([[6, 13]]) broke during the scan. +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 14], invalidation reason: Bond ([[6, 8]]) broke during the scan. +* Invalidated! pivots: [2, 5], dihedral: [1, 2, 5, 6], invalidation reason: + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.64593000 0.65535500 -1.31420700 +C 0.25049600 0.52929500 -0.12277700 +C 1.58423200 -0.12387900 -0.30577300 +C 0.05824700 1.46673200 1.02676300 +C -1.22544000 -2.17410800 1.05248400 +O -0.96721000 -2.71868600 0.06018100 +O -1.49584900 -1.65289200 2.05367100 +H -0.66041100 -0.26305600 -1.90931900 +H -1.67441900 0.89571500 -1.02726700 +H -0.31242800 1.46260000 -1.99063900 +H 2.30132500 0.54934200 -0.80874400 +H 2.03736000 -0.40122000 0.65112500 +H 1.51348700 -1.02262200 -0.92634000 +H -1.00150500 1.63289500 1.24257700 +H 0.49790800 2.45929200 0.82143600 +H 0.53664100 1.09544200 1.93810400 +""", +) + +entry( + index = 150, + label = "CO[C]=C(C)C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 O u0 p2 c0 {3,S} {6,S} +6 C u1 p0 c0 {4,D} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.3219,0.0589113,-0.000113207,1.79501e-07,-1.0891e-10,5958.26,12.8731], Tmin=(10,'K'), Tmax=(557.326,'K')), + NASAPolynomial(coeffs=[1.84663,0.0481303,-2.66776e-05,7.1991e-09,-7.60491e-13,6454.57,22.1053], Tmin=(557.326,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (49.5015,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (340.893,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 2, 'C-C': 2, 'C=C': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 4.34 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 29.52 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 10], rotor symmetry: 3, max scan energy: 8.94 kJ/mol +pivots: [4, 6], dihedral: [3, 4, 6, 13], rotor symmetry: 3, max scan energy: 7.12 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.47043000 -0.43330400 0.35211700 +O 1.34023700 -0.90573200 1.10525200 +C 1.62849900 -1.61073600 2.19758100 +C 1.19522500 -2.79944900 2.59238700 +C 1.50543800 -3.31929100 3.97261800 +C 0.37550900 -3.69166500 1.68368700 +H 3.07328200 -1.27502600 0.00032700 +H 2.06326200 0.11720400 -0.49425600 +H 3.08510000 0.22752700 0.96779800 +H 0.58297300 -3.51382200 4.53266300 +H 2.05236900 -4.26831700 3.92124400 +H 2.10646700 -2.60785800 4.54055900 +H 0.87465500 -4.65469300 1.52629200 +H 0.20518400 -3.22410000 0.71358500 +H -0.59943200 -3.90604400 2.13725700 +""", +) + + +entry( + index = 151, + label = "CCCC=CCCC", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {8,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {3,S} {8,D} {23,S} +8 C u0 p0 c0 {4,S} {7,D} {24,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.15977,0.0912828,-0.000286495,7.76129e-07,-6.91981e-10,-15078.3,13.2391], Tmin=(10,'K'), Tmax=(416.484,'K')), + NASAPolynomial(coeffs=[-4.16817,0.0941935,-5.3985e-05,1.49903e-08,-1.6193e-12,-13882.7,49.1985], Tmin=(416.484,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-125.395,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (582.013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 16, 'C-C': 6, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [9, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 22], invalidation reason: +External symmetry: 2, optical isomers: 2 +Geometry: +C -4.23461000 0.11983200 0.21533400 +C -2.77874400 -0.33243900 0.35585400 +C -2.37500900 -0.61756800 1.81403400 +C -0.93440500 -1.01875800 1.96371600 +C -0.50117200 -2.18379600 2.44321400 +C 0.93912200 -2.59172100 2.57681200 +C 1.29870600 -3.83603100 1.74435700 +C 2.75525400 -4.27348300 1.92026400 +H -4.41967400 1.03968600 0.77902100 +H -4.49293400 0.31282600 -0.82940400 +H -4.92384900 -0.64235400 0.59216200 +H -2.11429900 0.43554900 -0.05767300 +H -2.61001500 -1.23535800 -0.24112900 +H -3.02087400 -1.40127700 2.22606200 +H -2.56487800 0.28662200 2.40916400 +H -0.19877900 -0.28148000 1.63916400 +H -1.23685200 -2.92224600 2.76496700 +H 1.58732900 -1.75714600 2.28625600 +H 1.16079800 -2.80489900 3.63189700 +H 0.63166700 -4.66038600 2.02327200 +H 1.09811300 -3.62535400 0.68818500 +H 3.44594800 -3.47968100 1.61893800 +H 2.97131300 -4.51998500 2.96461900 +H 2.98181000 -5.15664200 1.31680900 +""", +) + +entry( + index = 152, + label = "CCCC=CCCCCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {4,S} {9,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {10,S} {21,S} {22,S} +7 C u0 p0 c0 {4,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {3,S} {26,S} {27,S} {28,S} +9 C u0 p0 c0 {5,S} {10,D} {29,S} +10 C u0 p0 c0 {6,S} {9,D} {30,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.77633,0.134045,-0.0004808,1.27462e-06,-1.12495e-09,-21154.9,16.1557], Tmin=(10,'K'), Tmax=(409.892,'K')), + NASAPolynomial(coeffs=[-5.85505,0.119889,-6.89492e-05,1.91718e-08,-2.07134e-12,-19620.9,60.181], Tmin=(409.892,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-175.936,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (731.674,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 20, 'C-C': 8, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 10], invalidation reason: +* Invalidated! pivots: [9, 10], dihedral: [8, 9, 10, 28], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 5.21507600 -0.73579300 1.38455800 +C 3.79900100 -0.17531900 1.22833700 +C 3.63744900 1.23028200 1.83559600 +C 2.23821800 1.76765800 1.72537300 +C 1.88212000 2.87005100 1.06749500 +C 0.48046700 3.39824500 0.94283600 +C -0.01585800 3.46429000 -0.51299700 +C -1.42721200 4.04584000 -0.64784100 +C -1.92870300 4.11127600 -2.09497500 +C -3.34012400 4.69190100 -2.22117800 +H 5.30017800 -1.73254700 0.94330500 +H 5.95183300 -0.09186200 0.89412400 +H 5.49574700 -0.81414000 2.43964800 +H 3.08073600 -0.85587100 1.70083300 +H 3.52910400 -0.13567100 0.16734100 +H 4.33697100 1.92092700 1.35102300 +H 3.92802800 1.18560200 2.89454800 +H 1.46392600 1.18599500 2.22757600 +H 2.65595300 3.44996200 0.56258000 +H 0.43346400 4.40859800 1.37229800 +H -0.20083400 2.77720100 1.53522100 +H 0.01030700 2.45614200 -0.94321300 +H 0.68375800 4.06722000 -1.10576300 +H -1.44738000 5.05370000 -0.21283300 +H -2.12568800 3.44452600 -0.05132700 +H -1.90786000 3.10441000 -2.52916900 +H -1.23175600 4.71292000 -2.69096600 +H -4.06603800 4.09125600 -1.66413000 +H -3.66747100 4.72461400 -3.26398000 +H -3.38493500 5.71205600 -1.82705900 +""", +) + +entry( + index = 153, + label = "CCC=CCCCCC", # * changed significantly vs. GAV + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {9,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {23,S} {24,S} {25,S} +7 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +8 C u0 p0 c0 {5,S} {9,D} {26,S} +9 C u0 p0 c0 {4,S} {8,D} {27,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.96652,0.112864,-0.000385184,1.02917e-06,-9.11511e-10,-18071.6,15.0747], Tmin=(10,'K'), Tmax=(412.52,'K')), + NASAPolynomial(coeffs=[-5.01313,0.107037,-6.14581e-05,1.70763e-08,-1.84455e-12,-16705.3,55.0867], Tmin=(412.52,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-150.292,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 18, 'C-C': 7, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [10, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 25], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 4.45827100 -0.90853000 0.16609200 +C 3.89181700 0.47357200 -0.19849800 +C 4.50394700 1.04751800 -1.44605600 +C 3.84254300 1.36216500 -2.55878800 +C 4.45712600 1.92013600 -3.81184300 +C 4.26408500 1.01080600 -5.03901600 +C 4.84997700 1.59727800 -6.32783800 +C 4.66266600 0.69560900 -7.55335300 +C 5.25256200 1.28749000 -8.83664900 +H 4.25510300 -1.63424200 -0.62592300 +H 4.01621100 -1.28350400 1.09338400 +H 5.54252600 -0.86585300 0.30741200 +H 4.07087900 1.15884200 0.64043500 +H 2.80553700 0.40896500 -0.31988900 +H 5.58339500 1.20339900 -1.41718900 +H 2.76389400 1.20176900 -2.58826200 +H 4.00966600 2.89952500 -4.03100100 +H 5.52645600 2.09667100 -3.65014500 +H 4.72367300 0.03652100 -4.83484500 +H 3.19291900 0.81908300 -5.18112300 +H 4.38872900 2.57402000 -6.52440500 +H 5.92084100 1.79158600 -6.18374500 +H 3.59280700 0.50258200 -7.69846800 +H 5.12273400 -0.28019400 -7.35617200 +H 4.78731600 2.24798900 -9.07964200 +H 6.32875600 1.45905800 -8.73469600 +H 5.10248700 0.62096400 -9.69039500 +""", +) + +entry( + index = 154, + label = "CCCC=CCCCCCCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {17,S} {18,S} +2 C u0 p0 c0 {1,S} {3,S} {19,S} {20,S} +3 C u0 p0 c0 {2,S} {5,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +5 C u0 p0 c0 {3,S} {10,S} {23,S} {24,S} +6 C u0 p0 c0 {7,S} {9,S} {13,S} {14,S} +7 C u0 p0 c0 {6,S} {11,S} {25,S} {26,S} +8 C u0 p0 c0 {4,S} {12,S} {27,S} {28,S} +9 C u0 p0 c0 {6,S} {29,S} {30,S} {31,S} +10 C u0 p0 c0 {5,S} {32,S} {33,S} {34,S} +11 C u0 p0 c0 {7,S} {12,D} {35,S} +12 C u0 p0 c0 {8,S} {11,D} {36,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.37055,0.179615,-0.000698298,1.83689e-06,-1.61596e-09,-27228.2,18.1985], Tmin=(10,'K'), Tmax=(405.516,'K')), + NASAPolynomial(coeffs=[-7.58439,0.14567,-8.39554e-05,2.33558e-08,-2.52231e-12,-25334.4,70.6363], Tmin=(405.516,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-226.451,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (881.334,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 24, 'C-C': 10, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [13, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 10], invalidation reason: +* Invalidated! pivots: [9, 10], dihedral: [8, 9, 10, 11], invalidation reason: +* Invalidated! pivots: [10, 11], dihedral: [9, 10, 11, 12], invalidation reason: +* Invalidated! pivots: [11, 12], dihedral: [10, 11, 12, 34], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C -6.98025300 -0.35380700 0.12523700 +C -5.65595600 0.20289200 -0.40408500 +C -5.32962800 -0.27446300 -1.83111900 +C -4.00931000 0.23280300 -2.33935600 +C -3.83960100 1.02262900 -3.39873600 +C -2.51927500 1.53017200 -3.90700200 +C -2.19566200 1.05464600 -5.33511100 +C -0.87160900 1.60750200 -5.87375100 +C -0.54344400 1.13601500 -7.29496000 +C 0.78144100 1.68645900 -7.83459300 +C 1.11030800 1.21610400 -9.25608500 +C 2.43547800 1.77060700 -9.78668600 +H -7.18617400 0.00296300 1.13804200 +H -7.81873000 -0.05132800 -0.50994500 +H -6.96642200 -1.44792500 0.15446100 +H -5.68198500 1.29803700 -0.39444500 +H -4.84026700 -0.08890100 0.26806800 +H -6.13049800 0.03481200 -2.51235700 +H -5.32401400 -1.37338700 -1.83606800 +H -3.13075500 -0.07199700 -1.76899900 +H -4.71814700 1.32727900 -3.96918000 +H -2.52513100 2.62893600 -3.89938800 +H -1.71881800 1.21911300 -3.22633600 +H -3.01229200 1.34814300 -6.00687000 +H -2.17006300 -0.04138000 -5.34734400 +H -0.05656800 1.31570300 -5.19885500 +H -0.90304700 2.70464200 -5.85438300 +H -1.35810800 1.42862200 -7.96997400 +H -0.51363900 0.03896700 -7.31386900 +H 1.59692700 1.39359700 -7.16043400 +H 0.75260100 2.78378300 -7.81573500 +H 1.13960600 0.11986900 -9.27510100 +H 0.29607600 1.50915700 -9.92996400 +H 3.27406000 1.46494900 -9.15311000 +H 2.42414500 2.86479800 -9.81291100 +H 2.64002200 1.41674000 -10.80090800 +""", +) + +entry( + index = 155, + label = "CC=CCCCCCCCCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} +3 C u0 p0 c0 {2,S} {4,S} {19,S} {20,S} +4 C u0 p0 c0 {3,S} {5,S} {21,S} {22,S} +5 C u0 p0 c0 {4,S} {7,S} {23,S} {24,S} +6 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +7 C u0 p0 c0 {5,S} {9,S} {25,S} {26,S} +8 C u0 p0 c0 {6,S} {11,S} {27,S} {28,S} +9 C u0 p0 c0 {7,S} {29,S} {30,S} {31,S} +10 C u0 p0 c0 {12,S} {32,S} {33,S} {34,S} +11 C u0 p0 c0 {8,S} {12,D} {36,S} +12 C u0 p0 c0 {10,S} {11,D} {35,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {12,S} +36 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.39733,0.176208,-0.000670548,1.76234e-06,-1.54982e-09,-27310.4,18.2345], Tmin=(10,'K'), Tmax=(406.506,'K')), + NASAPolynomial(coeffs=[-7.54413,0.145637,-8.39729e-05,2.33785e-08,-2.52701e-12,-25441.4,70.2956], Tmin=(406.506,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-227.132,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (881.334,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 24, 'C-C': 10, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [13, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 10], invalidation reason: +* Invalidated! pivots: [9, 10], dihedral: [8, 9, 10, 11], invalidation reason: +* Invalidated! pivots: [10, 11], dihedral: [9, 10, 11, 12], invalidation reason: +* Invalidated! pivots: [11, 12], dihedral: [10, 11, 12, 34], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 5.16314900 2.59696400 -0.23319200 +C 4.67133600 1.33305700 0.41030200 +C 4.37595600 0.20463400 -0.23280100 +C 3.89513800 -1.06930800 0.40541100 +C 2.52618200 -1.55119000 -0.11655100 +C 1.35748600 -0.63021200 0.24963400 +C 0.00562500 -1.12205100 -0.27968900 +C -1.16791500 -0.20788100 0.09075200 +C -2.52041000 -0.69776700 -0.43908500 +C -3.69389300 0.21607400 -0.06867200 +C -5.04691300 -0.27326800 -0.59778200 +C -6.21296100 0.64593900 -0.22292400 +H 6.14742600 2.88273400 0.15509400 +H 4.48966900 3.43626500 -0.02582700 +H 5.24598700 2.48902100 -1.31746500 +H 4.55783300 1.36002600 1.49392400 +H 4.48746800 0.17728300 -1.31799000 +H 4.63130500 -1.86139000 0.21520000 +H 3.85025900 -0.94240800 1.49321600 +H 2.57667200 -1.66014400 -1.20766400 +H 2.33330800 -2.55510800 0.28003800 +H 1.30565100 -0.53480300 1.34233800 +H 1.55440700 0.37792600 -0.13249000 +H 0.05816900 -1.21715900 -1.37211100 +H -0.18901000 -2.13254200 0.10285900 +H -0.97367100 0.80222200 -0.29230100 +H -1.22076200 -0.11245700 1.18302600 +H -2.46764400 -0.79319500 -1.53140600 +H -2.71431200 -1.70804200 -0.05593000 +H -3.50124300 1.22662100 -0.45204900 +H -3.74758900 0.31214400 1.02367300 +H -5.24000300 -1.28258900 -0.21439800 +H -4.99376100 -0.36878400 -1.68913300 +H -6.06571800 1.65435400 -0.62230600 +H -7.16178300 0.26933300 -0.61492600 +H -6.31404000 0.73348000 0.86344900 +""", +) + +entry( + index = 156, + label = "C=[C]CCC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,D} {13,S} {14,S} +5 C u1 p0 c0 {2,S} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80901,0.0265414,1.95186e-05,-3.23167e-08,1.1085e-11,23074.4,10.1595], Tmin=(10,'K'), Tmax=(1085.35,'K')), + NASAPolynomial(coeffs=[4.46313,0.0394806,-1.95782e-05,4.72882e-09,-4.49592e-13,22028.3,2.78514], Tmin=(1085.35,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (191.878,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C=C': 1, 'C-C': 3} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 12], invalidation reason: +External symmetry: 1, optical isomers: 1 +Geometry: +C 2.13010400 -0.48684700 -0.35730900 +C 1.61362100 0.62711200 0.09544300 +C 0.36260300 1.16816000 0.65246500 +C -0.77828200 0.13081300 0.77751400 +C -2.05645200 0.73826700 1.36030000 +H 1.55733200 -1.41869900 -0.39735500 +H 3.15427300 -0.54638700 -0.71741700 +H 0.02343900 2.00463200 0.02751000 +H 0.56708200 1.60115500 1.64038700 +H -0.98273600 -0.29168100 -0.21137600 +H -0.43703700 -0.69668400 1.40760000 +H -2.43155100 1.55203600 0.73217000 +H -2.84819100 -0.01148500 1.43960900 +H -1.88240200 1.14447100 2.36138500 +""", +) + +entry( + index = 156, + label = "C=[C]C(=C)CC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 C u0 p0 c0 {6,D} {14,S} {15,S} +6 C u1 p0 c0 {3,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.65603,0.0298598,5.47898e-05,-1.28298e-07,8.06393e-11,29368,12.9442], Tmin=(10,'K'), Tmax=(420.869,'K')), + NASAPolynomial(coeffs=[1.09389,0.0542107,-3.19983e-05,9.17621e-09,-1.02185e-12,29583.6,23.0876], Tmin=(420.869,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (244.147,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C=C': 2, 'C-C': 3} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 13], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 9], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 2.55066000 0.43734000 0.84633900 +C 1.32786900 0.00530400 0.76322800 +C 0.05900600 -0.45356400 0.66212800 +C -0.69107500 -0.80487400 1.78636500 +C -0.57016200 -0.54872600 -0.72816600 +C -1.28860800 0.74258300 -1.14384900 +H 2.78350700 1.49800600 0.94140400 +H 3.40509900 -0.23949200 0.83071900 +H -1.70133200 -1.17978400 1.67812500 +H -0.28391800 -0.71541100 2.78478300 +H 0.20456200 -0.78997400 -1.46022100 +H -1.27816600 -1.38309300 -0.72880900 +H -0.59048900 1.58303900 -1.17814200 +H -2.08229000 0.99576000 -0.43607000 +H -1.73872400 0.63573300 -2.13484500 +""", +) + +entry( + index = 157, + label = "CCCCC=CCCCCCC", # * changed significantly vs. GAV + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {19,S} {20,S} +2 C u0 p0 c0 {1,S} {6,S} {21,S} {22,S} +3 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {9,S} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {10,S} {23,S} {24,S} +7 C u0 p0 c0 {3,S} {11,S} {25,S} {26,S} +8 C u0 p0 c0 {4,S} {12,S} {27,S} {28,S} +9 C u0 p0 c0 {5,S} {29,S} {30,S} {31,S} +10 C u0 p0 c0 {6,S} {32,S} {33,S} {34,S} +11 C u0 p0 c0 {7,S} {12,D} {35,S} +12 C u0 p0 c0 {8,S} {11,D} {36,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {1,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.37816,0.178661,-0.000690717,1.81666e-06,-1.59805e-09,-27213.7,18.1919], Tmin=(10,'K'), Tmax=(405.78,'K')), + NASAPolynomial(coeffs=[-7.57733,0.145658,-8.3956e-05,2.33603e-08,-2.52336e-12,-25326.1,70.5454], Tmin=(405.78,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-226.33,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (881.334,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 24, 'C-C': 10, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [13, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 10], invalidation reason: +* Invalidated! pivots: [9, 10], dihedral: [8, 9, 10, 11], invalidation reason: +* Invalidated! pivots: [10, 11], dihedral: [9, 10, 11, 12], invalidation reason: +* Invalidated! pivots: [11, 12], dihedral: [10, 11, 12, 34], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 5.92313000 1.88994200 0.44355200 +C 5.37615900 0.48466400 0.17725400 +C 3.94090200 0.48632500 -0.36044400 +C 3.38865600 -0.92463300 -0.63240500 +C 1.96547700 -0.92086900 -1.11600100 +C 1.54833600 -1.37419600 -2.29725100 +C 0.12518500 -1.37056000 -2.78086600 +C -0.42668400 -2.78192500 -3.05261700 +C -1.86199000 -2.77969600 -3.59005400 +C -2.41765900 -4.18239700 -3.86006500 +C -3.85386600 -4.18291700 -4.39628000 +C -4.40047600 -5.58830800 -4.66305400 +H 6.94747500 1.85478400 0.82458100 +H 5.92934200 2.49146200 -0.47075700 +H 5.31221700 2.41876800 1.18187100 +H 5.41410000 -0.10390600 1.10204500 +H 6.02836800 -0.03145000 -0.53773100 +H 3.28621000 0.99925700 0.35572400 +H 3.89588600 1.07109100 -1.28696000 +H 4.02504700 -1.43263800 -1.36574200 +H 3.45553500 -1.50892500 0.29580000 +H 1.23135600 -0.49325200 -0.43171500 +H 2.28250200 -1.80181800 -2.98150100 +H -0.51126700 -0.86252400 -2.04763000 +H 0.05830200 -0.78639100 -3.70911500 +H -0.38067800 -3.36584700 -2.12580600 +H 0.22872600 -3.29397700 -3.76851700 +H -1.90088800 -2.19050100 -4.51550800 +H -2.51530800 -2.26374000 -2.87454800 +H -2.37804300 -4.77198600 -2.93493500 +H -1.76537300 -4.69890500 -4.57629100 +H -4.50580100 -3.66749900 -3.68054700 +H -3.89357600 -3.59419100 -5.32083200 +H -5.42495900 -5.55371800 -5.04375700 +H -3.78954300 -6.11662300 -5.40176800 +H -4.40617200 -6.19043800 -3.74903100 +""", +) + +entry( + index = 158, + label = "CC1C=C1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {1,S} {3,D} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.02518,-0.00270093,0.000114387,-1.95872e-07,1.08767e-10,28950.4,8.10635], Tmin=(10,'K'), Tmax=(538.934,'K')), + NASAPolynomial(coeffs=[0.0873448,0.0363554,-2.16753e-05,6.28078e-09,-7.05619e-13,29232.1,23.3455], Tmin=(538.934,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (240.698,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C=C': 1, 'C-C': 3} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [5, 1, 2, 3], invalidation reason: +External symmetry: 1, optical isomers: 1 +Geometry: +C -1.24961500 -0.23393400 -0.19671600 +C 0.09163100 -0.00799900 0.48214200 +C 0.20388500 0.63902400 1.84060800 +C 0.58429100 1.37114100 0.84536400 +H -1.96991100 0.53582100 0.09421200 +H -1.15022500 -0.20945500 -1.28747700 +H -1.66979900 -1.20940700 0.07186500 +H 0.84021900 -0.75923000 0.21565400 +H 0.04431000 0.52504700 2.89985400 +H 0.97026300 2.30710200 0.47731600 +""", +) + +entry( + index = 159, + label = "CCCCC1CC[CH]C1C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {8,S} {10,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {7,S} {19,S} {20,S} +5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 C u0 p0 c0 {5,S} {9,S} {13,S} {14,S} +7 C u0 p0 c0 {4,S} {10,S} {21,S} {22,S} +8 C u0 p0 c0 {2,S} {26,S} {27,S} {28,S} +9 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +10 C u1 p0 c0 {2,S} {7,S} {29,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.76194,0.0603179,4.7751e-05,-7.75813e-08,2.63715e-11,-5822.6,14.4534], Tmin=(10,'K'), Tmax=(1112.86,'K')), + NASAPolynomial(coeffs=[8.98289,0.0838235,-4.09087e-05,9.66345e-09,-8.95546e-13,-9602.21,-23.0535], Tmin=(1112.86,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-48.2764,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (706.73,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 19, 'C-C': 10} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [9, 10], dihedral: [5, 9, 10, 27], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 4.14983000 0.00303200 -0.32700700 +C 2.74015600 -0.26256200 0.21259300 +C 2.69954400 -1.11652300 1.49122100 +C 3.38143200 -0.50852900 2.73008200 +C 2.77463400 0.80200200 3.24474900 +C 1.30880400 0.69819200 3.71788200 +C 1.09584900 1.94380600 4.60628700 +C 2.46140300 2.22550500 5.14758900 +C 3.51702400 1.40135200 4.47402400 +C 4.80303600 2.16919300 4.13531100 +H 4.68256000 -0.93507900 -0.51429000 +H 4.11186700 0.55602600 -1.26961100 +H 4.75155100 0.59047400 0.37164200 +H 2.15579300 -0.77606300 -0.55918500 +H 2.23024600 0.69195500 0.38500300 +H 1.65417800 -1.34130100 1.73097700 +H 3.17201700 -2.08368200 1.27869200 +H 3.34228600 -1.24675900 3.54147600 +H 4.44580000 -0.35416300 2.51927300 +H 2.81956200 1.55760200 2.44840100 +H 0.59498100 0.63938200 2.89299300 +H 1.18691000 -0.21037400 4.31998300 +H 0.34227300 1.78434700 5.38762900 +H 0.72229600 2.78858100 4.00370300 +H 2.66791200 2.92966700 5.94514100 +H 3.80268400 0.56088300 5.13464500 +H 4.58824800 3.01199600 3.47133000 +H 5.53580000 1.52332900 3.64232400 +H 5.27171700 2.56719100 5.03996700 +""", +) + +entry( + index = 160, + label = "CC[CH]CC1CCCC1C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {10,S} {21,S} {22,S} +7 C u0 p0 c0 {9,S} {10,S} {19,S} {20,S} +8 C u0 p0 c0 {2,S} {26,S} {27,S} {28,S} +9 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +10 C u1 p0 c0 {6,S} {7,S} {29,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.03787,0.107181,-0.000341082,1.00626e-06,-9.55961e-10,-5062.61,17.1253], Tmin=(10,'K'), Tmax=(398.513,'K')), + NASAPolynomial(coeffs=[-6.72028,0.12028,-7.10221e-05,2.02192e-08,-2.22925e-12,-3611.13,63.6783], Tmin=(398.513,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-42.1361,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (706.73,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 19, 'C-C': 10} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [9, 10], dihedral: [5, 9, 10, 27], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 4.41102100 0.50969700 0.22212700 +C 3.18093800 -0.24708500 -0.29503100 +C 3.48332300 -1.62533200 -0.78521000 +C 2.41430500 -2.64898800 -0.99159700 +C 1.65941900 -2.53414400 -2.33933100 +C 2.54715200 -2.75265000 -3.58056800 +C 1.57920800 -3.15256900 -4.72619100 +C 0.22325200 -3.46871200 -4.04133000 +C 0.52455500 -3.56439400 -2.53211100 +C -0.70303900 -3.36283500 -1.64489000 +H 5.16769600 0.60801000 -0.56207400 +H 4.14690200 1.51604000 0.55782000 +H 4.87027000 -0.01824000 1.06233600 +H 2.41738200 -0.29961100 0.49371200 +H 2.71318300 0.35104300 -1.09798300 +H 4.47360400 -1.81705200 -1.19000700 +H 1.68171200 -2.57489700 -0.17737800 +H 2.84694800 -3.65683300 -0.93779100 +H 1.21014000 -1.53221200 -2.39824700 +H 3.24887000 -3.56972600 -3.37653400 +H 3.14970100 -1.87479900 -3.82406100 +H 1.46876400 -2.34629400 -5.45534200 +H 1.96138800 -4.01694200 -5.27460900 +H -0.48618200 -2.65080200 -4.21100400 +H -0.24531600 -4.37755200 -4.42827200 +H 0.94708600 -4.55879600 -2.32530000 +H -1.13618200 -2.36881100 -1.80125900 +H -0.46038000 -3.45940800 -0.58298600 +H -1.47832400 -4.10117000 -1.87097600 +""", +) + +entry( + index = 161, + label = "C[C]CCCCCCCCC", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {4,S} {18,S} {19,S} +4 C u0 p0 c0 {3,S} {5,S} {20,S} {21,S} +5 C u0 p0 c0 {4,S} {7,S} {22,S} {23,S} +6 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +7 C u0 p0 c0 {5,S} {9,S} {24,S} {25,S} +8 C u0 p0 c0 {6,S} {11,S} {26,S} {27,S} +9 C u0 p0 c0 {7,S} {28,S} {29,S} {30,S} +10 C u0 p0 c0 {11,S} {31,S} {32,S} {33,S} +11 C u2 p0 c0 {8,S} {10,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.36234,0.18185,-0.000767368,2.00866e-06,-1.76136e-09,12475.5,19.3127], Tmin=(10,'K'), Tmax=(402.105,'K')), + NASAPolynomial(coeffs=[-6.38402,0.132736,-7.63773e-05,2.11771e-08,-2.27785e-12,14279.3,67.2242], Tmin=(402.105,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (103.659,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (806.504,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 22, 'C-C': 10} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [12, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 10], invalidation reason: +* Invalidated! pivots: [9, 10], dihedral: [8, 9, 10, 11], invalidation reason: +* Invalidated! pivots: [10, 11], dihedral: [9, 10, 11, 31], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 4.83890700 -1.57925400 0.97678600 +C 5.15032900 -0.66698800 -0.13275700 +C 4.55131600 0.56639500 -0.67347800 +C 5.28192400 1.88304500 -0.30880700 +C 5.30035900 2.19255300 1.19083500 +C 5.99646100 3.51543000 1.53081800 +C 6.01918600 3.82931800 3.03119900 +C 6.71501800 5.15205200 3.37200500 +C 6.73761300 5.46653400 4.87198800 +C 7.43303000 6.78930300 5.21369700 +C 7.45037800 7.09516500 6.71410900 +H 3.79289100 -1.92624000 0.93844200 +H 4.98667700 -1.11507200 1.96590600 +H 5.47279100 -2.47171400 0.94642900 +H 4.49719300 0.50183500 -1.76963500 +H 3.50394500 0.63284200 -0.32852200 +H 6.30962100 1.82845200 -0.68488800 +H 4.79558300 2.70636800 -0.84654900 +H 4.26915100 2.21888900 1.56772200 +H 5.80085400 1.37476400 1.72271300 +H 7.02596100 3.48924300 1.15115900 +H 5.49756800 4.33507000 0.99762300 +H 6.51893000 3.01012000 3.56413300 +H 4.98953500 3.85431300 3.41096000 +H 6.21548800 5.97114400 2.83857000 +H 7.74469800 5.12694900 2.99245400 +H 5.70810100 5.49195900 5.25251200 +H 7.23754100 4.64812300 5.40636800 +H 6.93359300 7.60718900 4.68022100 +H 8.46185800 6.76389100 4.83446200 +H 7.97409800 6.31202200 7.27131000 +H 7.95276600 8.04355400 6.92358500 +H 6.43439900 7.16196400 7.11587100 +""", +) + +entry( + index = 162, + label = "C=CC(=C)[CH]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {5,D} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {2,D} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.66298,0.0291341,4.63039e-05,-9.10461e-08,4.4709e-11,22855,12.4686], Tmin=(10,'K'), Tmax=(674.684,'K')), + NASAPolynomial(coeffs=[1.41504,0.0531526,-3.08647e-05,8.69218e-09,-9.51249e-13,22915,20.6257], Tmin=(674.684,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (189.989,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C=C': 2, 'C-C': 3} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 13], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 10], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 2.23671200 -0.67522900 -0.35624400 +C 0.95013100 -0.43196000 -0.60653600 +C 0.11158100 0.57404000 0.09471600 +C 0.68575600 1.77286900 0.50776700 +C -1.24496300 0.32515600 0.31869500 +C -2.00501100 -0.91816600 -0.01083100 +H 2.78946700 -1.41452300 -0.92442600 +H 2.77678100 -0.15594900 0.42829300 +H 0.45903300 -1.00840400 -1.38562500 +H 0.10134100 2.50829100 1.04788100 +H 1.71343400 2.01809900 0.27669400 +H -1.81177100 1.11551500 0.80452100 +H -1.36969600 -1.71980000 -0.38864800 +H -2.78567100 -0.72322000 -0.75853600 +H -2.52452500 -1.30003900 0.87670100 +""", +) + +entry( + index = 163, + label = "CC=CCCCCCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {8,S} {18,S} {19,S} +6 C u0 p0 c0 {4,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {9,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {5,S} {9,D} {27,S} +9 C u0 p0 c0 {7,S} {8,D} {26,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.94035,0.115769,-0.000403957,1.07211e-06,-9.45058e-10,-18216.8,14.8376], Tmin=(10,'K'), Tmax=(412.506,'K')), + NASAPolynomial(coeffs=[-4.93044,0.106802,-6.12198e-05,1.69798e-08,-1.83103e-12,-16841.8,54.6354], Tmin=(412.506,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-151.499,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 18, 'C-C': 7, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [10, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 25], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C -5.08327100 -0.71197800 0.71885800 +C -3.86864700 -0.15348000 0.03621200 +C -2.79088000 0.32862100 0.65240300 +C -1.57025400 0.87986600 -0.02977900 +C -0.28801900 0.08959600 0.28885700 +C 0.96625000 0.67639200 -0.36796800 +C 2.24550000 -0.10838100 -0.05667800 +C 3.50139000 0.47571200 -0.71377900 +C 4.77416300 -0.31492900 -0.39752100 +H -5.98441800 -0.14999200 0.44810400 +H -5.26227200 -1.75177600 0.42241600 +H -4.98077200 -0.68305100 1.80641900 +H -3.89170000 -0.14805100 -1.05355200 +H -2.76526600 0.32242100 1.74294900 +H -1.73090700 0.89705100 -1.11365700 +H -1.42116300 1.92376400 0.27920600 +H -0.42179600 -0.94957400 -0.03409600 +H -0.14635100 0.05507500 1.37652900 +H 1.09181100 1.71729600 -0.04257600 +H 0.82109700 0.71415600 -1.45539700 +H 2.11978300 -1.14946300 -0.38133100 +H 2.39200000 -0.14602700 1.03068600 +H 3.35536700 0.51301700 -1.80016800 +H 3.62754500 1.51571600 -0.38905000 +H 4.96656500 -0.34029800 0.67969300 +H 4.69212400 -1.35061100 -0.74199500 +H 5.65013400 0.12678600 -0.88049000 +""", +) + +# xmb2001 (under TXE1 students) + +entry( + index = 164, + label = "[CH2]CCC(=O)OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,S} {14,D} +5 C u1 p0 c0 {2,S} {15,S} {16,S} +6 O u0 p2 c0 {3,S} {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 O u0 p2 c0 {4,D} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.11462,0.0928365,-0.000376688,8.98709e-07,-7.32964e-10,-33061.1,14.7542], Tmin=(10,'K'), Tmax=(423.279,'K')), + NASAPolynomial(coeffs=[0.0542776,0.0590201,-3.45266e-05,9.6397e-09,-1.04003e-12,-32240,33.5263], Tmin=(423.279,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-274.908,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (365.837,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 2, 'C-C': 3, 'C=O': 1} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 1, max scan energy: 1.38 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 5.68 kJ/mol +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 55.78 kJ/mol +pivots: [6, 7], dihedral: [4, 6, 7, 14], rotor symmetry: 3, max scan energy: 2.64 kJ/mol +External symmetry: 1, optical isomers: 2 +Geometry: +C -2.98905500 0.64764500 -0.01927100 +C -1.79074100 -0.23264800 0.05409900 +C -0.49129800 0.53858700 0.30169700 +C 0.71788700 -0.36077600 0.44314900 +O 0.70504400 -1.56625200 0.44922200 +O 1.84649000 0.37146700 0.57047800 +C 3.06384600 -0.38015000 0.72416800 +H -3.89784200 0.30313300 -0.49654600 +H -3.03186100 1.58053800 0.53130700 +H -1.90657200 -0.98102200 0.85482400 +H -1.69624000 -0.82684500 -0.86163500 +H -0.56326100 1.14028000 1.21493300 +H -0.29369300 1.25076200 -0.50538000 +H 3.23083300 -1.02083100 -0.14314400 +H 3.02059900 -1.00135700 1.62024400 +H 3.85496200 0.36136900 0.81036800 +""", +) +entry( + index = 165, + label = "C[CH]CC(=O)OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {1,S} {6,S} {16,D} +6 O u0 p2 c0 {3,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.16806,0.0849484,-0.00031453,7.33872e-07,-5.85739e-10,-34394.9,13.3437], Tmin=(10,'K'), Tmax=(437.333,'K')), + NASAPolynomial(coeffs=[-0.446562,0.0608407,-3.57632e-05,1.00188e-08,-1.08398e-12,-33532.1,34.043], Tmin=(437.333,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-285.992,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (369.994,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 2, 'C-C': 3, 'C=O': 1} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 3, max scan energy: 1.84 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Inconsistent initial and final conformers +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 55.73 kJ/mol +pivots: [6, 7], dihedral: [4, 6, 7, 14], rotor symmetry: 3, max scan energy: 2.73 kJ/mol +External symmetry: 1, optical isomers: 2 +Geometry: +C -2.56819100 0.26052100 0.28923300 +C -1.90428600 -0.18307200 -0.96673900 +C -1.79628800 0.73547900 -2.13169700 +C -1.09553800 0.12688600 -3.33140200 +O -0.63346600 -0.98346200 -3.39631300 +O -1.05072800 1.01249500 -4.35085600 +C -0.40460800 0.55007900 -5.55039900 +H -3.60852300 0.57546000 0.11619000 +H -2.06402800 1.13107700 0.73708000 +H -2.58383400 -0.53163500 1.03994200 +H -1.47420300 -1.17132100 -1.05696800 +H -1.25967700 1.66389800 -1.87650600 +H -2.78304200 1.08869200 -2.47153300 +H -0.91945200 -0.32501700 -5.95008800 +H 0.63534800 0.28819600 -5.34905300 +H -0.46156500 1.38065700 -6.25044000 +""", +) +entry( + index = 166, + label = "CC[CH]C(=O)OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {5,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {16,D} +6 O u0 p2 c0 {3,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.36497,0.0606492,-0.000139967,3.07226e-07,-2.39527e-10,-36735.8,14.4222], Tmin=(10,'K'), Tmax=(468.429,'K')), + NASAPolynomial(coeffs=[-0.570633,0.0613541,-3.68659e-05,1.05462e-08,-1.1631e-12,-36006.1,34.2776], Tmin=(468.429,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-305.453,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (365.837,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 2, 'C-C': 3, 'C=O': 1} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.78 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 9.49 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 48.58 kJ/mol +pivots: [6, 7], dihedral: [4, 6, 7, 14], rotor symmetry: 3, max scan energy: 3.07 kJ/mol +External symmetry: 1, optical isomers: 2 +Geometry: +C -2.16918900 -0.67885300 0.03600900 +C -1.78793300 0.78523500 -0.26020900 +C -2.33413200 1.28269900 -1.54810500 +C -3.14442600 2.48114000 -1.62100700 +O -3.46190200 3.17688600 -0.67269800 +O -3.52425100 2.75282700 -2.89962000 +C -4.33370000 3.92579900 -3.06326300 +H -1.82477800 -1.34872500 -0.75679800 +H -1.71665200 -1.00769300 0.97474500 +H -3.25245100 -0.78989000 0.12473800 +H -0.69008000 0.85706200 -0.28948400 +H -2.12706500 1.44123700 0.54406100 +H -2.13460900 0.75130800 -2.47232400 +H -3.79940900 4.81465000 -2.72179600 +H -5.26269200 3.83633500 -2.49655300 +H -4.54172800 3.99145700 -4.12923300 +""", +) +entry( + index = 167, + label = "[CH2]OC(=O)CCC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {14,D} +5 C u1 p0 c0 {6,S} {15,S} {16,S} +6 O u0 p2 c0 {4,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 O u0 p2 c0 {4,D} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.28488,0.0653499,-0.000105696,1.59067e-07,-1.00962e-10,-33983.8,13.3532], Tmin=(10,'K'), Tmax=(505.251,'K')), + NASAPolynomial(coeffs=[3.11703,0.0534496,-3.10914e-05,8.80661e-09,-9.71413e-13,-33798,15.7193], Tmin=(505.251,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-282.591,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (374.151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C-C': 3, 'C-H': 9, 'C=O': 1} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.09 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 9.54 kJ/mol +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [6, 7], dihedral: [4, 6, 7, 15], invalidation reason: Significant difference observed between consecutive conformers +External symmetry: 1, optical isomers: 2 +Geometry: +C -2.68078600 -0.05057900 -0.46306900 +C -1.26266500 -0.60177800 -0.63897300 +C -0.17296300 0.32700200 -0.09597500 +C 0.00743700 1.58643900 -0.91022800 +O -0.42823500 1.80624800 -2.00808500 +O 0.78951300 2.48714900 -0.22473900 +C 1.10954300 3.66731600 -0.83275800 +H -2.80781700 0.88705900 -1.00838700 +H -2.90573900 0.13374400 0.59245400 +H -3.42343300 -0.75773600 -0.84120700 +H -1.07050300 -0.78924500 -1.69891900 +H -1.17623500 -1.56490700 -0.12612200 +H 0.79934300 -0.18044200 -0.08638600 +H -0.36693300 0.61380800 0.94242000 +H 1.66180300 4.34501800 -0.20462600 +H 0.68333000 3.88609100 -1.79803200 +""", +) + + +#xsc9101 R29 + + +entry( + index = 168, + label = "C1CCC(CC2CC2)CC1", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {8,S} {17,S} {20,S} +7 C u0 p0 c0 {2,S} {10,S} {27,S} {28,S} +8 C u0 p0 c0 {6,S} {9,S} {21,S} {22,S} +9 C u0 p0 c0 {8,S} {10,S} {23,S} {24,S} +10 C u0 p0 c0 {7,S} {9,S} {25,S} {26,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87156,0.00794408,0.000317212,-5.82609e-07,3.49145e-10,-11652.2,16.1384], Tmin=(10,'K'), Tmax=(428.79,'K')), + NASAPolynomial(coeffs=[-8.02186,0.118859,-7.06755e-05,2.02806e-08,-2.25485e-12,-10631.9,63.4496], Tmin=(428.79,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-96.9298,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (681.787,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 18, 'C-C': 10} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C -4.18353100 -0.11101400 0.27687500 +C -2.79984300 -0.53057100 -0.16052700 +C -3.31685800 0.84609000 -0.50267900 +C -3.66412700 1.19616400 -1.93671300 +C -2.46764600 1.58936500 -2.82256000 +C -1.78086900 2.88639300 -2.35533800 +C -0.61254200 3.28947000 -3.26750300 +C -1.05040400 3.40679900 -4.73342000 +C -1.72983100 2.11740400 -5.21394900 +C -2.89437900 1.71856800 -4.29671600 +H -5.03068700 -0.55473400 -0.23458600 +H -4.35238900 0.08297900 1.32955600 +H -2.72417600 -1.25392600 -0.96518900 +H -2.02826100 -0.62471700 0.59446300 +H -2.89418300 1.65918800 0.07935900 +H -1.42290100 2.77666600 -1.32711900 +H -4.16712400 0.33371200 -2.39252000 +H -4.39835000 2.01333800 -1.94435500 +H -1.72693000 0.77874800 -2.75940100 +H -2.52553700 3.69485300 -2.34239800 +H -0.17836800 4.23434100 -2.92418600 +H 0.18204500 2.53612700 -3.18816300 +H -0.19102700 3.64378100 -5.36926100 +H -1.75339600 4.24413000 -4.83415900 +H -0.99063700 1.30593600 -5.23161700 +H -2.08495000 2.23556700 -6.24305500 +H -3.33434100 0.77453600 -4.63760700 +H -3.68821000 2.47482400 -4.37134000 +""", +) + + +#xsc9101 R44 + +entry( + index = 169, + label = "[CH2]CCCC1[CH]CCCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {20,S} {21,S} +4 C u0 p0 c0 {3,S} {6,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {8,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {7,S} {16,S} {17,S} +7 C u0 p0 c0 {6,S} {9,S} {24,S} {25,S} +8 C u0 p0 c0 {5,S} {10,S} {22,S} {23,S} +9 C u0 p0 c+1 {1,S} {7,S} {26,S} +10 C u0 p1 c-1 {8,S} {27,S} {28,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.67609,0.0606799,4.62494e-05,-8.01021e-08,2.84771e-11,13480.8,13.8257], Tmin=(10,'K'), Tmax=(1062.17,'K')), + NASAPolynomial(coeffs=[7.64739,0.0848099,-4.3023e-05,1.05727e-08,-1.01859e-12,10432.3,-15.9519], Tmin=(1062.17,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (112.201,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (681.787,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 18, 'C-C': 10} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C -4.65260500 0.61695400 0.47090300 +C -3.55314100 -0.30630300 0.18360400 +C -3.93816000 -1.58689600 -0.66036900 +C -2.70586500 -2.38827900 -1.09654700 +C -3.07642200 -3.56612500 -2.01001700 +C -4.01719400 -4.49625300 -1.33388400 +C -4.48433100 -5.69031700 -2.07678100 +C -3.27099500 -6.47866100 -2.65585400 +C -2.32243700 -5.54902600 -3.42589300 +C -1.85993600 -4.35997000 -2.57305000 +H -5.16059200 0.61731300 1.42635600 +H -5.03537500 1.27594600 -0.29861700 +H -3.07555600 -0.65338800 1.10624600 +H -2.78167500 0.20386300 -0.41286600 +H -4.61527700 -2.19599100 -0.05996100 +H -4.50421400 -1.26687800 -1.54194800 +H -2.00478600 -1.72718300 -1.61967300 +H -2.17542000 -2.76659300 -0.21312200 +H -3.57685600 -3.13897300 -2.90017500 +H -4.18334700 -4.41703300 -0.26683900 +H -5.09920000 -6.34212800 -1.45139000 +H -5.10857900 -5.38864400 -2.93659100 +H -3.63283200 -7.28319200 -3.30548400 +H -2.73161000 -6.95007200 -1.82693900 +H -2.83657800 -5.17106100 -4.31952300 +H -1.45704300 -6.11568900 -3.78518500 +H -1.22807000 -3.68702500 -3.16525300 +H -1.25245100 -4.71735000 -1.73264800 +""", +) + +entry( + index = 170, + label = "CCCCC1C=CCCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} +6 C u0 p0 c0 {4,S} {8,S} {12,S} {13,S} +7 C u0 p0 c0 {5,S} {10,S} {22,S} {23,S} +8 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {1,S} {10,D} {27,S} +10 C u0 p0 c0 {7,S} {9,D} {28,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93028,0.0491492,7.05476e-05,-9.85943e-08,3.32982e-11,-15579.1,13.2257], Tmin=(10,'K'), Tmax=(1079.95,'K')), + NASAPolynomial(coeffs=[6.90928,0.0839885,-4.15577e-05,9.94166e-09,-9.3203e-13,-18897.6,-13.7605], Tmin=(1079.95,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-129.355,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (681.787,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 18, 'C=C': 1, 'C-C': 9} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 4.06311300 -0.21804500 -1.18118600 +C 3.13209600 0.16177500 -0.02621900 +C 1.67096900 -0.23513200 -0.26939200 +C 0.74037700 0.15025400 0.88655600 +C -0.72070300 -0.32139000 0.73201200 +C -1.50343000 -0.04041900 1.99655500 +C -2.75126700 0.42788700 2.02609800 +C -3.56913000 0.69725100 0.78908500 +C -2.93794200 0.06143700 -0.45668100 +C -1.42299500 0.29736300 -0.49104800 +H 3.75777900 0.26959500 -2.11232600 +H 5.09591200 0.07669200 -0.97590700 +H 4.05498200 -1.29839700 -1.35687500 +H 3.18738900 1.24341900 0.14659200 +H 3.48519400 -0.31115000 0.89820200 +H 1.61465300 -1.31976100 -0.43252200 +H 1.32774000 0.23132100 -1.19990600 +H 1.14301700 -0.27067400 1.81666100 +H 0.74830600 1.24005300 1.01839900 +H -0.69058700 -1.41418900 0.59319300 +H -0.98664700 -0.23183700 2.93491100 +H -3.22319500 0.62612700 2.98533200 +H -3.67338100 1.78261800 0.64899300 +H -4.58899800 0.32168900 0.93240400 +H -3.40653800 0.45651800 -1.36328400 +H -3.13210400 -1.01774900 -0.44658300 +H -1.22689300 1.37784700 -0.50127200 +H -1.00105100 -0.10773800 -1.41500800 +""", +) + +#xsc9101 R60 + + +entry( + index = 171, + label = "CC1CC[CH]CC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +7 C u1 p0 c0 {4,S} {5,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.912,0.00535242,0.000211017,-3.78389e-07,2.2117e-10,2356.5,11.974], Tmin=(10,'K'), Tmax=(440.018,'K')), + NASAPolynomial(coeffs=[-4.43908,0.0812597,-4.77176e-05,1.3574e-08,-1.50143e-12,3091.51,45.4083], Tmin=(440.018,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (19.5568,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 13, 'C-C': 7} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: +External symmetry: 1, optical isomers: 1 +Geometry: +C -2.33835500 -0.13497100 0.14836000 +C -0.88430400 0.11261200 -0.26549800 +C -0.16785900 1.05236500 0.71912600 +C 1.30413800 1.29440300 0.32837700 +C 1.44995000 1.66436200 -1.11136300 +C 0.66897400 0.90711700 -2.13490400 +C -0.79032700 0.67282100 -1.69492000 +H -2.90893200 0.80004000 0.14848200 +H -2.83491400 -0.82707300 -0.53840200 +H -2.39841200 -0.56092600 1.15442800 +H -0.35703300 -0.85307300 -0.24962700 +H -0.69787500 2.01323400 0.73744300 +H -0.22056300 0.64304000 1.73396800 +H 1.86907400 0.36526000 0.53331300 +H 1.74920900 2.05833500 0.97372400 +H 2.27746900 2.29235300 -1.42347600 +H 1.13725200 -0.08096300 -2.30482500 +H 0.69805300 1.41740100 -3.10284900 +H -1.28580900 -0.00648500 -2.39725200 +H -1.33580800 1.62425900 -1.73657700 +""", +) + +entry( + index = 172, + label = "CC1[CH]CCCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +7 C u1 p0 c0 {1,S} {5,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91242,0.00532101,0.000210838,-3.7747e-07,2.20233e-10,2445.46,12.7402], Tmin=(10,'K'), Tmax=(441.036,'K')), + NASAPolynomial(coeffs=[-4.46972,0.0813604,-4.78364e-05,1.36274e-08,-1.50947e-12,3184.65,46.3155], Tmin=(441.036,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (20.2965,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 13, 'C-C': 7} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 2.37412100 -0.63433300 0.21471400 +C 0.95502000 -0.35720200 -0.29582100 +C -0.06447400 -1.26253500 0.32482400 +C -1.51982800 -0.99660500 0.11426200 +C -1.86677700 0.49571800 0.29135000 +C -0.90362800 1.38715000 -0.50283900 +C 0.55592500 1.12513200 -0.10883300 +H 2.66419400 -1.67283100 0.03007500 +H 2.43987200 -0.45461300 1.29228700 +H 3.10528800 0.01114800 -0.28058900 +H 0.95374100 -0.54174500 -1.38831000 +H 0.25307900 -2.22383500 0.71725800 +H -2.12749600 -1.61428100 0.78287700 +H -1.80776100 -1.29353400 -0.91187900 +H -1.80098600 0.75406000 1.35492700 +H -2.90124500 0.67833400 -0.01691200 +H -1.15018000 2.44227900 -0.34544600 +H -1.03128100 1.19483000 -1.57650400 +H 1.22942800 1.76097300 -0.69390200 +H 0.69985200 1.39631100 0.94499300 +""", +) + +#xsc9201 + + +entry( + index = 173, + label = "ortho-xylene", + molecule = +""" +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {2,S} {3,B} {6,B} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {8,B} {18,S} +7 C u0 p0 c0 {5,B} {8,B} {16,S} +8 C u0 p0 c0 {6,B} {7,B} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91956,0.00550078,0.000232005,-4.88101e-07,3.38911e-10,-710.537,11.0898], Tmin=(10,'K'), Tmax=(368.141,'K')), + NASAPolynomial(coeffs=[-2.33267,0.0734345,-4.4795e-05,1.31621e-08,-1.49343e-12,-250.201,35.0054], Tmin=(368.141,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-5.9154,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-H': 10, 'C-C': 5} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [9, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [2, 7, 8, 16], invalidation reason: +External symmetry: 2, optical isomers: 1 +Geometry: +C -1.62671700 -1.36607300 0.07536600 +C -0.28490500 -0.67580700 0.02889700 +C 0.08070500 0.21629300 1.03980100 +C 1.31143600 0.86858800 1.02505600 +C 2.20055300 0.63042000 -0.01699000 +C 1.84764000 -0.25701600 -1.03104900 +C 0.61659800 -0.91729300 -1.02766500 +C 0.26554600 -1.87295400 -2.14236800 +H -2.23261200 -1.13158200 -0.80632900 +H -2.19240100 -1.06328100 0.95824300 +H -1.51991900 -2.45567400 0.10442500 +H -0.61348200 0.40223500 1.85337300 +H 1.57063200 1.55640600 1.82223000 +H 3.16258700 1.12996900 -0.04354200 +H 2.54181000 -0.44297300 -1.84463200 +H -0.63857900 -1.55857200 -2.67453700 +H 1.07515300 -1.93856200 -2.87133100 +H 0.07413100 -2.88267300 -1.76380700 +""", +) + +entry( + index = 174, + label = "Cc1cccc(C)c1", + molecule = +""" +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 C u0 p0 c0 {2,S} {5,B} {7,B} +5 C u0 p0 c0 {3,B} {4,B} {18,S} +6 C u0 p0 c0 {3,B} {8,B} {15,S} +7 C u0 p0 c0 {4,B} {8,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87103,0.0305766,5.48147e-05,-8.16416e-08,3.03812e-11,-721.142,13.1011], Tmin=(10,'K'), Tmax=(959.397,'K')), + NASAPolynomial(coeffs=[3.96759,0.0578194,-3.10019e-05,8.02556e-09,-8.10784e-13,-2011.97,6.00861], Tmin=(959.397,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-5.90821,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-H': 10, 'C-C': 5} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [9, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 15], invalidation reason: +External symmetry: 2, optical isomers: 2 +Geometry: +C -2.51717700 -0.81958900 -0.43002000 +C -1.24033200 -0.07248700 -0.12492600 +C -1.00587100 0.45855300 1.14679600 +C 0.18948100 1.11417400 1.42815300 +C 1.16454000 1.25188300 0.44420000 +C 0.95427100 0.73736000 -0.83849500 +C 1.98891400 0.91504100 -1.92455200 +C -0.25074500 0.07920000 -1.10039300 +H -3.35090100 -0.44424600 0.16807600 +H -2.78983400 -0.73103100 -1.48428400 +H -2.41065400 -1.88730600 -0.20827200 +H -1.76123400 0.35590300 1.91936200 +H 0.36203500 1.51985000 2.41926100 +H 2.09403800 1.76392700 0.67182400 +H 2.99896300 0.95425600 -1.50987300 +H 1.82519200 1.84829600 -2.47479700 +H 1.95185300 0.09830500 -2.64927600 +H -0.42362400 -0.32724100 -2.09336900 +""", +) + +entry( + index = 175, + label = "[CH2]C12CC1C2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +5 C u1 p0 c0 {1,S} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95919,0.0025617,0.000129321,-2.38442e-07,1.42832e-10,37056.6,9.39262], Tmin=(10,'K'), Tmax=(430.472,'K')), + NASAPolynomial(coeffs=[-0.981916,0.0484784,-3.069e-05,9.38315e-09,-1.10486e-12,37482,29.0655], Tmin=(430.472,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (308.094,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 7, 'C-C': 6} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [6, 1, 2, 3], invalidation reason: +External symmetry: 2, optical isomers: 1 +Geometry: +C -0.99941000 1.30454000 -0.91448800 +C -0.10793300 0.48368400 -0.38160300 +C 1.40996600 0.32154900 -0.52637500 +C 1.30033400 -0.81302300 0.46017700 +C -0.19220700 -0.67422300 0.62009700 +H -2.05275000 1.23845300 -0.66191100 +H -0.70927900 2.07337400 -1.62329500 +H 2.00266400 1.18950200 -0.20288000 +H 1.75427700 0.05432200 -1.53599200 +H 2.02849900 -1.48349100 0.89544600 +H -0.54839500 -0.39603600 1.62260400 +H -0.79681500 -1.53121700 0.28949600 +""", +) + +entry( + index = 176, + label = "[CH2]C1CC1=C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u1 p0 c0 {1,S} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90856,0.00566798,0.000139417,-2.81072e-07,1.75739e-10,41177,10.6363], Tmin=(10,'K'), Tmax=(511.821,'K')), + NASAPolynomial(coeffs=[1.49972,0.0434796,-2.704e-05,8.22194e-09,-9.69112e-13,41174.9,18.2148], Tmin=(511.821,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (342.336,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-H': 7, 'C-C': 4} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [6, 1, 2, 3], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C -1.53418000 -0.71113100 -0.60237100 +C -0.57659900 0.38299700 -0.55465700 +C -0.15143700 1.15267400 -1.86905300 +C -0.98108300 1.77903600 -0.85080000 +C -1.70453700 2.81127300 -0.46420200 +H -1.35865600 -1.62671700 -0.05406400 +H -2.42597800 -0.63404300 -1.21172300 +H 0.24104700 0.26571300 0.15209300 +H -0.61069000 0.83210800 -2.79944000 +H 0.89816600 1.42119500 -1.94472100 +H -2.25612900 2.79390800 0.46994100 +H -1.76741500 3.71327200 -1.06502800 +""", +) + +entry( + index = 177, + label = "[CH]=CC(=C)C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u1 p0 c0 {3,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92509,0.00504331,0.000147696,-3.22231e-07,2.24349e-10,37119.3,10.1741], Tmin=(10,'K'), Tmax=(440.745,'K')), + NASAPolynomial(coeffs=[1.17587,0.0430403,-2.60207e-05,7.69253e-09,-8.84944e-13,37235,19.7475], Tmin=(440.745,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (308.619,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-H': 7, 'C-C': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 10], invalidation reason: +External symmetry: 1, optical isomers: 1 +Geometry: +C 2.02225400 0.64911600 -0.02845000 +C 0.75157800 0.97543400 0.06683300 +C -0.37104700 0.04803200 0.27871200 +C -1.62300700 0.51835500 0.35695700 +C -0.04997000 -1.41904200 0.40008200 +H 2.96788600 1.14735500 -0.17720500 +H 0.47958300 2.03424900 -0.01665200 +H -1.83721700 1.57783100 0.26750900 +H -2.46802000 -0.14227000 0.51250800 +H 0.45498400 -1.77990000 -0.50130200 +H -0.95348100 -2.01085700 0.55435000 +H 0.63219500 -1.59730100 1.23707900 +""", +) + +entry( + index = 178, + label = "C=CC1C=CC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94814,0.00312585,0.000146688,-2.57925e-07,1.46422e-10,26642.1,11.1356], Tmin=(10,'K'), Tmax=(455.501,'K')), + NASAPolynomial(coeffs=[-2.42483,0.059064,-3.74341e-05,1.14268e-08,-1.34149e-12,27223,36.873], Tmin=(455.501,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (221.495,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-H': 8, 'C-C': 4} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 2.31971100 -0.67137900 0.15325700 +C 1.40742600 0.29724600 0.13806300 +C 0.10315600 0.24160600 -0.59209100 +C -1.14993200 0.62728700 0.19447100 +C -1.44558900 1.67873100 -0.57528000 +C -0.25376500 1.49436300 -1.49413500 +H 2.16968300 -1.60109100 -0.38766400 +H 3.24766200 -0.57193300 0.70507600 +H 1.59198200 1.21384000 0.69764800 +H 0.01258300 -0.70673300 -1.13240100 +H -1.60994900 0.18252600 1.06984600 +H -2.24922900 2.40624000 -0.56579600 +H -0.47802400 1.25014600 -2.53710900 +H 0.49567900 2.29113000 -1.47450600 +""", +) + +entry( + index = 179, + label = "[CH2]C=CCC1CCC(C)C1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {8,S} {19,S} {20,S} +7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {6,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {10,S} {25,S} +10 C u1 p0 c0 {9,S} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78274,0.0552331,5.26257e-05,-8.43557e-08,2.95911e-11,3214.2,15.0204], Tmin=(10,'K'), Tmax=(1065.19,'K')), + NASAPolynomial(coeffs=[7.72879,0.0810396,-4.0923e-05,9.99794e-09,-9.57006e-13,68.8409,-15.0845], Tmin=(1065.19,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (26.8642,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 9, 'C-H': 17} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 23], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 3.66621600 -0.24015000 0.00736200 +C 3.26112800 0.90444800 0.66842000 +C 2.71981000 0.94813800 1.94384900 +C 2.27895700 2.19318400 2.64613300 +C 2.99752900 2.44767700 3.98578800 +C 2.44988600 3.67782100 4.75985600 +C 3.66392300 4.29735500 5.50551900 +C 4.86239000 3.35603300 5.23292600 +C 6.22582400 4.04302400 5.28637900 +C 4.50682500 2.72147900 3.87896000 +H 4.08157900 -0.19821700 -0.99123100 +H 3.57964400 -1.21674600 0.47113800 +H 3.37356500 1.85358600 0.14537300 +H 2.60145200 0.01014100 2.48465900 +H 1.19915700 2.13180400 2.84989100 +H 2.42071900 3.06208700 1.99208300 +H 2.86380300 1.55677200 4.61339200 +H 2.02182800 4.40111600 4.05855900 +H 1.64462900 3.39089400 5.44087600 +H 3.88623600 5.29223800 5.10517500 +H 3.48123700 4.42419800 6.57566900 +H 4.84871800 2.55678900 5.98619200 +H 6.40900900 4.48982200 6.26844100 +H 6.28826500 4.84262200 4.54035500 +H 7.03744100 3.33669100 5.08754600 +H 5.09109500 1.82500700 3.65585800 +H 4.69720500 3.44337300 3.07220600 +""", +) + +entry( + index = 180, + label = "C=C1[CH]CC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u1 p0 c0 {2,S} {3,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.08451,-0.00798169,0.000172122,-2.91636e-07,1.58851e-10,30106.6,9.81297], Tmin=(10,'K'), Tmax=(573.46,'K')), + NASAPolynomial(coeffs=[-0.686762,0.0471223,-2.90967e-05,8.64931e-09,-9.89052e-13,30295,27.0497], Tmin=(573.46,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (250.306,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-H': 7, 'C-C': 4} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [6, 1, 2, 3], invalidation reason: +External symmetry: 1, optical isomers: 1 +Geometry: +C 1.72161000 -1.02425900 0.09667500 +C 0.55702400 -0.31131900 -0.04340600 +C -0.48345600 0.06212000 0.81187200 +C -1.25513200 0.79690700 -0.25712400 +C -0.09911600 0.39009800 -1.23749700 +H 2.00590800 -1.44638900 1.05387300 +H 2.38880900 -1.18589400 -0.74132400 +H -0.67206300 -0.11163400 1.86520300 +H -1.37317000 1.87561200 -0.10389900 +H -2.23890500 0.38258600 -0.50520100 +H -0.40170900 -0.27089500 -2.05323900 +H 0.46753900 1.22819000 -1.65030900 +""", +) + +entry( + index = 181, + label = "C=C1C[CH]CCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {4,S} {7,D} +6 C u1 p0 c0 {3,S} {4,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92936,0.00433555,0.000197456,-3.56203e-07,2.08711e-10,17527.3,12.4741], Tmin=(10,'K'), Tmax=(440.344,'K')), + NASAPolynomial(coeffs=[-3.95365,0.0759992,-4.68514e-05,1.39589e-08,-1.60763e-12,18221,44.0333], Tmin=(440.344,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (145.705,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-H': 11, 'C-C': 6} +External symmetry: 1, optical isomers: 2 +Geometry: +C 2.24328000 -0.13402200 -0.89282600 +C 1.13763500 0.04335000 -0.17225900 +C 0.44300400 1.38840200 -0.05893400 +C -1.03634500 1.27609000 -0.27283300 +C -1.77715000 0.12710700 0.32860800 +C -1.02416500 -1.20473500 0.14146500 +C 0.44973100 -1.07604700 0.57187400 +H 2.72544300 -1.10385400 -0.96207500 +H 2.70779600 0.68336600 -1.43481800 +H 0.88797600 2.10997000 -0.74926600 +H 0.63665900 1.78252500 0.95925600 +H -1.58149700 2.13353100 -0.65127600 +H -2.78701400 0.05755500 -0.08720700 +H -1.91111400 0.29414700 1.41443600 +H -1.51484900 -1.99790500 0.71433400 +H -1.06189000 -1.49579400 -0.91367400 +H 0.48212900 -0.86489100 1.65077500 +H 0.98036900 -2.01879700 0.41442100 +""", +) + +entry( + index = 182, + label = "C[CH]CCC1=CCCCC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {8,S} {21,S} {22,S} +4 C u0 p0 c0 {5,S} {8,S} {17,S} {18,S} +5 C u0 p0 c0 {4,S} {9,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {10,S} {19,S} {20,S} +7 C u0 p0 c0 {9,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {3,S} {4,S} {10,D} +9 C u1 p0 c0 {5,S} {7,S} {26,S} +10 C u0 p0 c0 {6,S} {8,D} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86577,0.0575004,3.97062e-05,-6.64868e-08,2.22533e-11,6837.34,14.4585], Tmin=(10,'K'), Tmax=(1152.29,'K')), + NASAPolynomial(coeffs=[11.5614,0.0725764,-3.43199e-05,7.81591e-09,-6.96058e-13,2289.46,-35.7977], Tmin=(1152.29,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (56.9991,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 9, 'C-H': 17} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 4.24116500 1.10661900 0.68087000 +C 3.33017600 0.12839100 0.02166600 +C 3.63698200 -0.42083100 -1.33025800 +C 2.74070300 -1.60542500 -1.75725700 +C 1.27234400 -1.27126500 -1.88556600 +C 0.34528600 -1.87216900 -1.13108100 +C -1.13434900 -1.58825700 -1.19767200 +C -1.45031700 -0.31253500 -1.98966200 +C -0.60366600 -0.24718900 -3.26464400 +C 0.89275500 -0.23383100 -2.92456300 +H 5.28852100 0.78101000 0.63365200 +H 3.98326800 1.26228700 1.73131600 +H 4.21031300 2.09576300 0.19280200 +H 2.34490600 -0.04565600 0.44042400 +H 4.68780200 -0.74368200 -1.36757600 +H 3.56853000 0.37642800 -2.09200000 +H 3.10694300 -1.97625200 -2.72374500 +H 2.86579300 -2.42028500 -1.03749700 +H 0.66256900 -2.62949800 -0.41690300 +H -1.64797100 -2.44779600 -1.65229700 +H -1.53935200 -1.51235700 -0.18166400 +H -1.22959000 0.56377600 -1.36828700 +H -2.51714900 -0.26923600 -2.22933700 +H -0.82516600 -1.12170200 -3.88835900 +H -0.86212900 0.63616800 -3.85677300 +H 1.48571500 -0.39931500 -3.83272200 +H 1.18054600 0.76329000 -2.56435300 +""", +) + +entry( + index = 183, + label = "[CH2]CCC(=C)C=C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {6,D} +4 C u0 p0 c0 {3,S} {7,D} {12,S} +5 C u1 p0 c0 {2,S} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.54014,0.0411724,3.16677e-05,-6.90975e-08,3.08189e-11,26901.1,13.09], Tmin=(10,'K'), Tmax=(799.423,'K')), + NASAPolynomial(coeffs=[2.3803,0.0617881,-3.4808e-05,9.51666e-09,-1.014e-12,26613.2,15.4656], Tmin=(799.423,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (223.633,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-H': 11, 'C-C': 4} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 2.72307400 -0.61786400 -0.00555300 +C 1.41294100 -0.08869900 0.46203600 +C 1.46626100 0.63064200 1.83461700 +C 2.29906100 1.89411200 1.84422000 +C 3.51784400 1.91825100 2.40641700 +C 1.76906300 3.11877400 1.22934300 +C 0.54321400 3.29980400 0.72759600 +H 2.76554800 -1.45001300 -0.69752100 +H 3.64288400 -0.08887700 0.21112600 +H 0.68377900 -0.90541600 0.52508000 +H 1.00170000 0.61008200 -0.28479300 +H 1.86651000 -0.06448700 2.57713600 +H 0.44262000 0.86588200 2.14453900 +H 3.93925000 1.04430500 2.88978000 +H 4.12394700 2.81813100 2.40457900 +H 2.46339500 3.95611600 1.20731700 +H -0.20694100 2.51760500 0.72015200 +H 0.24792700 4.25477600 0.30934500 +""", +) + +entry( + index = 184, + label = "C=CC1(C2C=CCCC2)CCCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {14,S} +3 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {7,S} {25,S} {26,S} +5 C u0 p0 c0 {2,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {3,S} {7,S} {21,S} {22,S} +7 C u0 p0 c0 {4,S} {6,S} {23,S} {24,S} +8 C u0 p0 c0 {5,S} {9,S} {15,S} {16,S} +9 C u0 p0 c0 {8,S} {12,S} {27,S} {28,S} +10 C u0 p0 c0 {1,S} {13,D} {29,S} +11 C u0 p0 c0 {2,S} {12,D} {30,S} +12 C u0 p0 c0 {9,S} {11,D} {31,S} +13 C u0 p0 c0 {10,D} {32,S} {33,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75511,0.0544952,0.000125513,-1.84057e-07,7.01727e-11,-2350.44,14.3902], Tmin=(10,'K'), Tmax=(920.132,'K')), + NASAPolynomial(coeffs=[1.91992,0.116484,-6.35888e-05,1.67473e-08,-1.7188e-12,-4299.1,10.667], Tmin=(920.132,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-19.3884,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (806.504,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 12, 'C-H': 20} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C -1.76137800 2.08680200 0.62905000 +C -0.97619900 1.34087100 -0.14377700 +C -0.74570900 -0.15692400 -0.08320000 +C 0.78493100 -0.46167500 0.04235900 +C 1.59262200 0.06883100 -1.12412600 +C 2.79647200 0.63257900 -1.01372500 +C 3.52781100 0.79083500 0.29395500 +C 2.91009800 -0.08456200 1.39188400 +C 1.38011800 0.01647100 1.38082100 +C -1.55890300 -0.86441000 1.03136900 +C -2.97685800 -1.12653500 0.46007900 +C -2.87044500 -0.88844600 -1.06941600 +C -1.36323900 -0.80158100 -1.36039300 +H -2.34576500 1.67502600 1.44449800 +H -1.84755200 3.15599900 0.46857100 +H -0.42324300 1.83846500 -0.93935700 +H 0.85621800 -1.56046600 0.01298300 +H 1.15695700 -0.03905600 -2.11355700 +H 3.29785200 0.99162600 -1.90931300 +H 4.58615200 0.54073700 0.15651400 +H 3.51214900 1.84721900 0.59748100 +H 3.20601100 -1.12768100 1.22733500 +H 3.30246500 0.20257200 2.37233600 +H 0.95932200 -0.56686500 2.20466800 +H 1.08685400 1.05853600 1.55097400 +H -1.07003100 -1.81784000 1.25555900 +H -1.57752700 -0.29879000 1.96450400 +H -3.71969100 -0.46164000 0.90635100 +H -3.29723300 -2.14712200 0.68396800 +H -3.35274700 0.05459700 -1.33734100 +H -3.35639800 -1.67453500 -1.65208200 +H -0.94080100 -1.80603800 -1.48517400 +H -1.14665500 -0.24072900 -2.27263100 +""", +) + +entry( + index = 185, + label = "C1=CC(CC=C2CCCC2)CCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {8,S} {11,S} {14,S} +2 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} +3 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {9,S} {21,S} {22,S} +6 C u0 p0 c0 {3,S} {10,S} {25,S} {26,S} +7 C u0 p0 c0 {4,S} {10,S} {27,S} {28,S} +8 C u0 p0 c0 {1,S} {12,S} {23,S} {24,S} +9 C u0 p0 c0 {5,S} {13,S} {29,S} {30,S} +10 C u0 p0 c0 {6,S} {7,S} {12,D} +11 C u0 p0 c0 {1,S} {13,D} {32,S} +12 C u0 p0 c0 {8,S} {10,D} {33,S} +13 C u0 p0 c0 {9,S} {11,D} {31,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93646,0.0551224,0.000111665,-1.57108e-07,5.62534e-11,-3340.51,15.3999], Tmin=(10,'K'), Tmax=(999.565,'K')), + NASAPolynomial(coeffs=[5.41022,0.108295,-5.67709e-05,1.43529e-08,-1.41713e-12,-6586.05,-6.47043], Tmin=(999.565,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-27.5405,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (806.504,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 12, 'C-H': 20} +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 3.93327800 -0.60229900 -0.64934800 +C 2.82758000 -0.60744300 -1.39532000 +C 1.56345400 0.14283400 -1.04317800 +C 0.29738100 -0.70459500 -1.32868300 +C 0.07942000 -1.00233100 -2.78659900 +C -0.01814700 -2.20825400 -3.34863300 +C -0.24468200 -2.46150500 -4.83249600 +C 0.21792500 -3.91415000 -5.04541900 +C -0.19490000 -4.60774500 -3.73546800 +C 0.10443900 -3.55695400 -2.64377900 +C 1.59718400 0.62005900 0.41859400 +C 2.95696300 1.22564300 0.78477400 +C 4.07982200 0.19090500 0.62437000 +H 4.78978500 -1.19411400 -0.96340900 +H 2.80447400 -1.18529300 -2.31557300 +H 1.50429000 1.03066000 -1.69232500 +H 0.35193700 -1.63033500 -0.74781700 +H -0.56752100 -0.14564900 -0.94483800 +H -0.00683700 -0.12819100 -3.43254400 +H -1.31571200 -2.38382000 -5.06218800 +H 0.27304200 -1.73829700 -5.46691100 +H 1.30766100 -3.94562600 -5.15611300 +H -0.21674700 -4.37883300 -5.93354900 +H -1.26851300 -4.82421300 -3.75976300 +H 0.32329400 -5.55446100 -3.56688000 +H -0.56604700 -3.64585600 -1.78489000 +H 1.12352200 -3.68524200 -2.26008300 +H 0.79384300 1.34414900 0.59038300 +H 1.39565900 -0.23571700 1.07607800 +H 3.15786500 2.07938400 0.12663900 +H 2.94200300 1.61381600 1.80786500 +H 4.08582700 -0.49593200 1.48276600 +H 5.05772800 0.68619700 0.64018000 +""", +) + +entry( + index = 186, + label = "[CH2]CC=C(C)C=CC=C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,S} {3,D} {15,S} +5 C u0 p0 c0 {3,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {7,S} {17,S} +7 C u0 p0 c0 {6,S} {9,D} {18,S} +8 C u1 p0 c0 {1,S} {19,S} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.16338,0.0834942,-0.000138053,2.90692e-07,-2.44301e-10,32252.5,15.145], Tmin=(10,'K'), Tmax=(428.593,'K')), + NASAPolynomial(coeffs=[0.327495,0.0842413,-5.06527e-05,1.47274e-08,-1.65746e-12,32731.8,29.1796], Tmin=(428.593,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (268.139,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 5, 'C-H': 13} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [10, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 15], invalidation reason: +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C -3.78372300 -0.06426400 1.16182300 +C -3.01777500 0.32942900 -0.06226300 +C -1.57389100 0.63810700 0.23014500 +C -0.46490600 0.01209700 -0.21784400 +C -0.48239900 -1.17026400 -1.15600700 +C 0.83490900 0.50806700 0.22742700 +C 2.04595300 0.02375200 -0.11711900 +C 3.29772300 0.57221700 0.36730600 +C 4.51135700 0.10939400 0.04008200 +H -3.33080100 -0.70957100 1.90445200 +H -4.82831500 0.19779600 1.27594800 +H -3.10001200 -0.45621900 -0.82735500 +H -3.48795200 1.21587500 -0.50906300 +H -1.42921800 1.47376300 0.91231600 +H -1.49255700 -1.48343300 -1.41464600 +H 0.04436200 -0.93557200 -2.08656800 +H 0.02807000 -2.02792300 -0.70655700 +H 0.80213300 1.35836600 0.90643000 +H 2.12145100 -0.82352000 -0.79362800 +H 3.22180100 1.42095200 1.04468800 +H 4.63410800 -0.73445900 -0.63163500 +H 5.41560700 0.55841700 0.43244700 +""", +) + +entry( + index = 187, + label = "[CH2]C=CC=C(C)C=CC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {16,S} +5 C u0 p0 c0 {3,S} {4,D} {20,S} +6 C u0 p0 c0 {3,D} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {9,S} {17,S} +9 C u1 p0 c0 {8,S} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.51871,0.0647391,-1.41876e-05,-1.29308e-08,5.73807e-12,17884.6,13.3413], Tmin=(10,'K'), Tmax=(1266.16,'K')), + NASAPolynomial(coeffs=[14.4436,0.0514138,-2.35025e-05,5.19022e-09,-4.49434e-13,13419.7,-48.6502], Tmin=(1266.16,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (148.711,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 5, 'C-H': 13} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [10, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 15], invalidation reason: +* Invalidated! pivots: [5, 7], dihedral: [4, 5, 7, 8], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 20], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [5, 7, 8, 9], invalidation reason: +External symmetry: 1, optical isomers: 1 +Geometry: +C 4.59588100 -0.30854800 -0.17335900 +C 3.44241000 0.37661800 0.00680000 +C 3.20848300 1.71392200 -0.42944300 +C 2.00960400 2.38403800 -0.22561300 +C 1.66628000 3.68599400 -0.60518600 +C 2.61901300 4.59462900 -1.33574500 +C 0.35224500 4.16678600 -0.28168700 +C -0.15781700 5.38952100 -0.56488600 +C -1.53994300 5.83490700 -0.20082500 +H 4.71300500 -1.32468200 0.18179100 +H 5.44492700 0.13758300 -0.68095200 +H 2.62107100 -0.11815500 0.52276300 +H 4.02595300 2.20980400 -0.94433400 +H 1.23441800 1.82543100 0.29751200 +H 3.58201900 4.12425200 -1.52626700 +H 2.80347400 5.50942400 -0.76213700 +H 2.20247700 4.90230600 -2.30101000 +H -0.29057100 3.46378400 0.24671100 +H 0.45591500 6.11587000 -1.09113500 +H -2.11504400 6.11656100 -1.09124600 +H -2.09168700 5.05126600 0.32382200 +H -1.51563600 6.72208700 0.44356700 +""", +) + +entry( + index = 188, + label = "C=C=CC(=C)C", + molecule = +""" +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78833,0.0180069,0.000114972,-2.75757e-07,2.0778e-10,24203.5,10.5262], Tmin=(10,'K'), Tmax=(340.824,'K')), + NASAPolynomial(coeffs=[0.971234,0.0510691,-3.05386e-05,8.86856e-09,-9.98565e-13,24395.6,21.0848], Tmin=(340.824,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (201.227,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-H': 8, 'C-C': 2} +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 12], invalidation reason: +External symmetry: 1, optical isomers: 1 +Geometry: +C 2.42426500 1.25547600 0.37944100 +C 1.53844700 0.30352800 0.44292600 +C 0.65606100 -0.66495600 0.51346400 +C -0.73700000 -0.59059000 0.04623400 +C -1.54170900 -1.65419800 0.17565500 +C -1.20714400 0.70186300 -0.56879200 +H 3.07555200 1.36947800 -0.48305800 +H 2.54757200 1.97215900 1.18705400 +H 0.97073000 -1.60958500 0.95382300 +H -2.57200000 -1.62862500 -0.15928300 +H -1.19168100 -2.57943900 0.62019600 +H -0.60398800 0.95907600 -1.44502700 +H -2.25201300 0.63421500 -0.87469900 +H -1.10464400 1.53056900 0.13865700 +""", +) + +entry( + index = 189, + label = "[CH2]C1CC(=CC)C=C1C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {3,S} {8,D} +6 C u0 p0 c0 {2,S} {7,D} {8,S} +7 C u0 p0 c0 {4,S} {6,D} {19,S} +8 C u0 p0 c0 {5,D} {6,S} {20,S} +9 C u1 p0 c0 {1,S} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.53804,0.0594465,2.98547e-06,-3.1179e-08,1.20587e-11,23143.3,14.0462], Tmin=(10,'K'), Tmax=(1121.62,'K')), + NASAPolynomial(coeffs=[9.73492,0.0608747,-3.03897e-05,7.36073e-09,-7.00084e-13,20273.3,-23.1587], Tmin=(1121.62,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (192.459,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 7, 'C-H': 13} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [10, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 16], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [2, 8, 9, 20], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C -1.73651800 -1.68724400 -0.12084600 +C -1.18256400 -0.44676800 -0.73869000 +C -1.47935500 0.85147900 0.08328900 +C -2.01704900 1.86406200 -0.92018100 +C -2.27900100 3.16191000 -0.70906500 +C -2.09034200 3.90633700 0.57950700 +C -2.20122000 1.14708400 -2.17681700 +C -1.76760600 -0.12158300 -2.12094900 +C -1.76595400 -1.13081000 -3.22333800 +H -1.15620300 -2.59771100 -0.03953900 +H -2.77585400 -1.71557000 0.18906500 +H -0.09787000 -0.57422000 -0.85720200 +H -2.22979200 0.64202300 0.85220500 +H -0.58622500 1.20643100 0.60268400 +H -2.66981700 3.74193300 -1.54301000 +H -1.41558100 4.76103200 0.45017400 +H -3.04072900 4.31511400 0.94397600 +H -1.67897200 3.27286100 1.36777100 +H -2.62585200 1.61301400 -3.05999500 +H -2.34444300 -2.01925600 -2.94789100 +H -2.18453400 -0.71995200 -4.14432500 +H -0.74669600 -1.47672800 -3.43583900 +""", +) + +entry( + index = 190, + label = "CC=C1CC2CC1[C]2C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {10,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {9,S} {16,S} {17,S} {18,S} +7 C u1 p0 c0 {1,S} {2,S} {5,S} +8 C u0 p0 c0 {2,S} {4,S} {9,D} +9 C u0 p0 c0 {6,S} {8,D} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78854,0.0340777,9.17699e-05,-1.38504e-07,5.55904e-11,32530.3,13.1843], Tmin=(10,'K'), Tmax=(860.029,'K')), + NASAPolynomial(coeffs=[1.4122,0.0785225,-4.39881e-05,1.18778e-08,-1.24707e-12,31704.1,17.1109], Tmin=(860.029,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (270.538,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 9, 'C-H': 13} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [10, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [5, 8, 9, 20], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 2.86993800 0.51270800 0.66545600 +C 1.80093200 0.35987300 -0.37982000 +C 1.24701300 1.34987800 -1.07638100 +C 1.53781300 2.85798900 -1.04217400 +C 0.54990600 3.29256800 -2.16982600 +C -0.72684700 2.48330000 -1.78349100 +C 0.17986200 1.25996900 -2.15801000 +C 0.78270200 2.20005900 -3.20724100 +C 1.88165500 1.99219100 -4.18603300 +H 2.53035800 0.13715100 1.63771700 +H 3.16852200 1.55489300 0.79646200 +H 3.76580700 -0.06272800 0.40415500 +H 1.45690600 -0.65571400 -0.56861800 +H 2.57781400 3.09549000 -1.28559900 +H 1.30326600 3.32148900 -0.07782800 +H 0.51680700 4.35322200 -2.41917700 +H -1.54498200 2.62401200 -2.48994600 +H -1.07912800 2.55006600 -0.75034900 +H -0.22137000 0.27433600 -2.39141700 +H 2.84494900 1.79633300 -3.68538200 +H 2.02051800 2.87244200 -4.82081300 +H 1.68120700 1.13346100 -4.83372600 +""", +) + +entry( + index = 191, + label = "C=CC=C(C)C=C", + molecule = +""" +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {12,S} +4 C u0 p0 c0 {2,S} {7,D} {13,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 C u0 p0 c0 {4,D} {16,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.60104,0.0351839,4.20214e-05,-8.2195e-08,3.75426e-11,14314.6,11.3618], Tmin=(10,'K'), Tmax=(749.155,'K')), + NASAPolynomial(coeffs=[1.52333,0.0597139,-3.3997e-05,9.39393e-09,-1.01078e-12,14248.9,18.2691], Tmin=(749.155,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (118.982,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-H': 10, 'C-C': 3} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 12], invalidation reason: +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: +External symmetry: 1, optical isomers: 1 +Geometry: +C 3.15410300 0.05568300 -0.89078200 +C 2.00534300 0.38848900 -0.28508200 +C 0.75923400 -0.32312000 -0.48178200 +C -0.44779800 -0.06575300 0.08116200 +C -0.70111800 1.05900900 1.05154500 +C -1.57401400 -0.92909900 -0.27188000 +C -2.82968700 -0.82659100 0.18223800 +H 4.06806100 0.61131100 -0.71969100 +H 3.21135700 -0.78412400 -1.57619400 +H 2.00744100 1.23827600 0.39066500 +H 0.81511200 -1.16559500 -1.16890900 +H -1.46894700 1.73666700 0.66440000 +H -1.07109400 0.66929800 2.00543700 +H 0.19127100 1.64776300 1.25540200 +H -1.34317000 -1.72648100 -0.97502400 +H -3.13573800 -0.05930800 0.88373800 +H -3.59713400 -1.51933000 -0.14145000 +""", +) + +entry( + index = 192, + label = "[CH2]CC=CC(C)=CC=C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {5,S} {6,D} +4 C u0 p0 c0 {1,S} {5,D} {15,S} +5 C u0 p0 c0 {3,S} {4,D} {16,S} +6 C u0 p0 c0 {3,D} {7,S} {17,S} +7 C u0 p0 c0 {6,S} {9,D} {18,S} +8 C u1 p0 c0 {1,S} {19,S} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.16313,0.0831701,-0.000133661,2.76371e-07,-2.30435e-10,32104.4,14.873], Tmin=(10,'K'), Tmax=(431.497,'K')), + NASAPolynomial(coeffs=[0.395469,0.0840317,-5.04625e-05,1.46589e-08,-1.6487e-12,32574.1,28.5739], Tmin=(431.497,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (266.908,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 5, 'C-H': 13} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [10, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 16], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [5, 7, 8, 9], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 4.10780800 0.00663700 0.16695700 +C 3.02613200 -1.01662500 0.02869800 +C 2.03905600 -0.99117900 1.16720200 +C 0.73006200 -0.72955700 1.03110900 +C -0.26681400 -0.68222300 2.09811500 +C 0.19513200 -0.94330200 3.50925200 +C -1.55335400 -0.40646100 1.76540400 +C -2.70089600 -0.30819500 2.64305100 +C -3.94160700 -0.02860200 2.21817200 +H 5.12129000 -0.19941300 -0.15421600 +H 3.86694300 1.01031300 0.49586800 +H 2.47906500 -0.87002200 -0.91750900 +H 3.47960800 -2.01396100 -0.04342000 +H 2.45707900 -1.18571700 2.15126200 +H 0.34933800 -0.53197900 0.03001800 +H 0.96239800 -0.22025700 3.80449800 +H 0.64581800 -1.93779300 3.59042000 +H -0.61460500 -0.88450900 4.23404700 +H -1.76583400 -0.23527000 0.71152700 +H -2.54690300 -0.47034900 3.70557600 +H -4.15641900 0.14306200 1.16804000 +H -4.77606100 0.03664700 2.90573200 +""", +) + +entry( + index = 193, + label = "[CH2]C=CC(C)=CC=CC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {7,D} {16,S} +5 C u0 p0 c0 {3,S} {8,D} {18,S} +6 C u0 p0 c0 {3,D} {7,S} {19,S} +7 C u0 p0 c0 {4,D} {6,S} {20,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u1 p0 c0 {8,S} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.21379,0.0797219,-0.00013503,3.12983e-07,-2.77427e-10,18714.1,14.1956], Tmin=(10,'K'), Tmax=(420.219,'K')), + NASAPolynomial(coeffs=[-0.467356,0.085541,-5.14946e-05,1.49761e-08,-1.68516e-12,19281.5,31.8333], Tmin=(420.219,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (155.576,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 5, 'C-H': 13} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [10, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 14], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [4, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 20], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: +External symmetry: 1, optical isomers: 1 +Geometry: +C -4.29120900 1.12029300 -0.54455600 +C -3.28357000 0.28388600 -0.19754100 +C -3.03589200 -0.15801800 1.13452000 +C -2.02986000 -1.01327200 1.58745100 +C -1.00702100 -1.61746900 0.64802400 +C -1.97264900 -1.31642400 2.95599300 +C -1.02739700 -2.16083400 3.59694700 +C -1.01407900 -2.42387700 4.93097700 +C -0.02629400 -3.30995100 5.62012700 +H -4.44186800 1.43009100 -1.57111500 +H -4.98344100 1.50953700 0.19496400 +H -2.62694800 -0.06854600 -0.98759700 +H -3.72034100 0.22215900 1.89047000 +H 0.00762200 -1.32629300 0.93540200 +H -1.15596500 -1.30784500 -0.38450400 +H -1.05087400 -2.71031900 0.67306400 +H -2.72736300 -0.85989500 3.59262800 +H -0.26181900 -2.62997100 2.98298900 +H -1.77454300 -1.96107700 5.55773200 +H 0.52862300 -2.76356100 6.39272400 +H -0.52570800 -4.14214500 6.13142200 +H 0.69766200 -3.73055600 4.91806700 +""", +) + +entry( + index = 194, + label = "C=CCCC1=CCC1", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {4,S} {5,D} {18,S} +7 C u0 p0 c0 {3,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {19,S} {20,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93083,0.0353441,5.15323e-05,-7.50582e-08,2.63297e-11,19277.3,12.5909], Tmin=(10,'K'), Tmax=(1040.16,'K')), + NASAPolynomial(coeffs=[5.98243,0.0598791,-3.0609e-05,7.55808e-09,-7.30155e-13,17096.4,-5.81931], Tmin=(1040.16,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (160.408,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 6, 'C-H': 12} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 2.66262100 -1.66819800 0.59284000 +C 1.66950700 -0.98409500 0.03222600 +C 1.69459000 0.48975500 -0.25807700 +C 0.54538500 1.27245300 0.42637900 +C -0.81409900 0.92288600 -0.08282600 +C -1.92831100 0.41237800 0.46131900 +C -2.73238100 0.46039400 -0.82454500 +C -1.43136900 1.05533100 -1.47230700 +H 2.58571100 -2.73338900 0.78064000 +H 3.59288400 -1.18775300 0.88260800 +H 0.75328500 -1.50654000 -0.23636200 +H 2.65345200 0.91041200 0.05997000 +H 1.62487600 0.64971800 -1.34193100 +H 0.72137300 2.34352700 0.26179300 +H 0.58504300 1.10508700 1.50765500 +H -2.17734400 0.08660800 1.46584000 +H -3.04835800 -0.50523200 -1.23121200 +H -3.59258800 1.13692800 -0.82636900 +H -1.53075000 2.07847200 -1.84914500 +H -0.98629800 0.43678200 -2.25791700 +""", +) + +entry( + index = 195, + label = "CC1=CCC(C)=C1", + molecule = +""" +1 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {7,D} +5 C u0 p0 c0 {3,S} {6,D} {7,S} +6 C u0 p0 c0 {1,S} {5,D} {16,S} +7 C u0 p0 c0 {4,D} {5,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.77323,0.0219907,8.87457e-05,-1.42606e-07,6.489e-11,5126.99,10.7413], Tmin=(10,'K'), Tmax=(715.026,'K')), + NASAPolynomial(coeffs=[-0.352796,0.0634313,-3.67028e-05,1.02663e-08,-1.11505e-12,5247.72,25.9813], Tmin=(715.026,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (42.6128,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-H': 10, 'C-C': 5} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 14], invalidation reason: +External symmetry: 1, optical isomers: 1 +Geometry: +C 2.62692700 0.46318400 -0.26915000 +C 1.21728800 -0.01171100 -0.08955600 +C 0.79006700 -1.26948700 0.13692000 +C -0.71036800 -1.27890800 0.25145900 +C -1.08983200 0.17156600 0.05601600 +C -2.50049400 0.66804100 0.08564700 +C 0.04142600 0.87696500 -0.13820100 +H 3.33791300 -0.36219000 -0.19524700 +H 2.89264500 1.20899700 0.48826200 +H 2.76195500 0.94115400 -1.24579200 +H 1.41042900 -2.15174600 0.22644000 +H -1.18091800 -1.92331100 -0.50388700 +H -1.05056300 -1.65615500 1.22571300 +H -2.98209800 0.45424900 1.04703300 +H -3.11270500 0.18657700 -0.68591100 +H -2.54390600 1.74714800 -0.07776100 +H 0.09624300 1.94683000 -0.30758500 +""", +) + +entry( + index = 196, + label = "C=C1CCCCC1C1CCCCC1=C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {11,S} {15,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {16,S} +3 C u0 p0 c0 {1,S} {5,S} {21,S} {22,S} +4 C u0 p0 c0 {2,S} {6,S} {23,S} {24,S} +5 C u0 p0 c0 {3,S} {7,S} {19,S} {20,S} +6 C u0 p0 c0 {4,S} {8,S} {25,S} {26,S} +7 C u0 p0 c0 {5,S} {9,S} {17,S} {18,S} +8 C u0 p0 c0 {6,S} {10,S} {27,S} {28,S} +9 C u0 p0 c0 {7,S} {11,S} {29,S} {30,S} +10 C u0 p0 c0 {8,S} {12,S} {31,S} {32,S} +11 C u0 p0 c0 {1,S} {9,S} {13,D} +12 C u0 p0 c0 {2,S} {10,S} {14,D} +13 C u0 p0 c0 {11,D} {33,S} {34,S} +14 C u0 p0 c0 {12,D} {35,S} {36,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.68798,0.0515795,0.000176815,-2.61775e-07,1.06185e-10,-9018.56,14.4843], Tmin=(10,'K'), Tmax=(838.949,'K')), + NASAPolynomial(coeffs=[-2.12506,0.136367,-7.68208e-05,2.08614e-08,-2.20193e-12,-10051.6,29.5381], Tmin=(838.949,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-74.882,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (881.334,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 13, 'C-H': 22} +1D rotors: +* Invalidated! pivots: [7, 8], dihedral: [2, 7, 8, 9], invalidation reason: +External symmetry: 1, optical isomers: 1 +Geometry: +C -1.52815900 2.43289100 -0.53459500 +C -1.52182200 1.18404700 -0.06576100 +C -2.58992800 0.67576300 0.87645000 +C -3.31604300 -0.54569000 0.27799600 +C -2.32022800 -1.63097100 -0.15074100 +C -1.24680100 -1.07121200 -1.09623500 +C -0.49658100 0.15334800 -0.51163400 +C 0.49562800 -0.23871800 0.63950100 +C 1.24584800 0.98584100 1.22410200 +C 2.31927500 1.54560100 0.27860800 +C 3.31509000 0.46032000 -0.15012900 +C 2.58897500 -0.76113300 -0.74858300 +C 1.52086900 -1.26941700 0.19362800 +C 1.52720600 -2.51826100 0.66246200 +H -2.28615200 3.14914500 -0.23337300 +H -0.77758800 2.78265300 -1.23614600 +H -2.13358800 0.38150400 1.83089300 +H -3.30193200 1.47432500 1.10169700 +H -4.03308200 -0.94627800 1.00195400 +H -3.89447800 -0.21860200 -0.59437200 +H -2.84984900 -2.45219500 -0.64453300 +H -1.84747600 -2.06494400 0.73782000 +H -1.73000900 -0.75532000 -2.02829900 +H -0.53142900 -1.85475700 -1.35875800 +H 0.08813400 0.59923100 -1.32123000 +H -0.08908700 -0.68460100 1.44909800 +H 1.72905600 0.66995000 2.15616600 +H 0.53047600 1.76938700 1.48662500 +H 1.84652300 1.97957400 -0.60995200 +H 2.84889600 2.36682500 0.77240000 +H 4.03212900 0.86090800 -0.87408700 +H 3.89352500 0.13323100 0.72223900 +H 2.13263500 -0.46687400 -1.70302500 +H 3.30097900 -1.55969600 -0.97383000 +H 2.28519900 -3.23451500 0.36124000 +H 0.77663500 -2.86802300 1.36401300 +""", +) + +entry( + index = 197, + label = "CC1=CC=C(C)[CH]1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,S} {7,D} +5 C u1 p0 c0 {3,S} {4,S} {16,S} +6 C u0 p0 c0 {3,D} {7,S} {14,S} +7 C u0 p0 c0 {4,D} {6,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.74037,0.026978,6.24341e-05,-1.05189e-07,4.64294e-11,19474.9,11.0138], Tmin=(10,'K'), Tmax=(771.712,'K')), + NASAPolynomial(coeffs=[1.66051,0.0568524,-3.27472e-05,9.09823e-09,-9.80894e-13,19227.4,16.8251], Tmin=(771.712,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (161.919,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-H': 9, 'C-C': 5} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 13], invalidation reason: +External symmetry: 2, optical isomers: 1 +Geometry: +C -2.58855200 -0.29873400 0.01586000 +C -1.15800600 0.10606600 -0.08608500 +C -0.59593600 1.34547200 0.46600900 +C 0.73233900 1.37082200 0.17923400 +C 1.06145800 0.14842500 -0.56526800 +C 2.42043000 -0.20313600 -1.06558300 +C -0.11660600 -0.59486800 -0.70600300 +H -2.90166500 -0.37785200 1.06413400 +H -3.24355500 0.44999300 -0.44625900 +H -2.77319600 -1.25911800 -0.46872900 +H -1.16264400 2.09326600 1.00416000 +H 1.44287700 2.14299300 0.44162700 +H 3.14067200 -0.26250700 -0.24041400 +H 2.79875500 0.56530100 -1.75082100 +H 2.42366500 -1.15994500 -1.59071500 +H -0.20682200 -1.54826600 -1.20814400 +""", +) + +entry( + index = 198, + label = "C=CC1CC1=C(C)C", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} +7 C u0 p0 c0 {1,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {19,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.5369,0.0497506,1.44354e-05,-4.20063e-08,1.64304e-11,20100,12.6485], Tmin=(10,'K'), Tmax=(1008.67,'K')), + NASAPolynomial(coeffs=[5.56054,0.0614384,-3.22606e-05,8.23206e-09,-8.23405e-13,18689,-2.10274], Tmin=(1008.67,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (167.13,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 6, 'C-H': 12} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 15], invalidation reason: +* Invalidated! pivots: [6, 8], dihedral: [5, 6, 8, 18], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 3.13189600 0.86305700 0.50246800 +C 2.20342400 0.00871500 0.92998000 +C 1.34243900 -0.81956500 0.05712300 +C -0.12731300 -1.11142400 0.47922200 +C 0.89215000 -2.15627600 0.49253600 +C 1.22885900 -3.40838300 0.76227500 +C 2.63807400 -3.90893500 0.57216100 +C 0.21965200 -4.40823600 1.26708700 +H 3.73388700 1.43868100 1.19564800 +H 3.32190800 1.01533700 -0.55552600 +H 2.04761000 -0.12060800 1.99978400 +H 1.49303300 -0.66923300 -1.01023900 +H -0.46682600 -0.68587900 1.42036800 +H -0.87282300 -1.09602000 -0.31120900 +H 2.66532800 -4.73009600 -0.15402000 +H 3.30194000 -3.11722400 0.22312800 +H 3.04027900 -4.30751500 1.51098400 +H -0.77082600 -3.96263300 1.36970800 +H 0.14440600 -5.26468200 0.58660000 +H 0.52118800 -4.80849400 2.24234600 +""", +) + +entry( + index = 199, + label = "CC(C)=C1C=CCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {1,S} {5,D} {8,S} +7 C u0 p0 c0 {2,S} {8,D} {19,S} +8 C u0 p0 c0 {6,S} {7,D} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81306,0.0380057,4.3838e-05,-6.80624e-08,2.4307e-11,3067.78,11.4479], Tmin=(10,'K'), Tmax=(1025.23,'K')), + NASAPolynomial(coeffs=[5.07378,0.0613451,-3.16535e-05,7.91086e-09,-7.74441e-13,1324.16,-1.90857], Tmin=(1025.23,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (25.5942,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (482.239,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 6, 'C-H': 12} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [9, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 12], invalidation reason: +External symmetry: 1, optical isomers: 1 +Geometry: +C -2.16239500 -0.23521500 1.15046100 +C -1.19593300 -0.00369800 0.01654100 +C -0.30396300 1.19707300 0.20335300 +C -1.12436700 -0.79160200 -1.07328900 +C -1.92809800 -1.97864900 -1.37289100 +C -1.59584600 -2.52809500 -2.54866200 +C -0.48787800 -1.77319800 -3.23702400 +C -0.16737500 -0.61060400 -2.25638500 +H -2.81352700 0.63688100 1.28902200 +H -2.80044300 -1.10568700 1.00242700 +H -1.62420900 -0.37222800 2.09666700 +H 0.28887800 1.10301600 1.12207200 +H -0.90001700 2.11177000 0.31471400 +H 0.38706100 1.34782800 -0.62587200 +H -2.69942700 -2.36475100 -0.71946500 +H -2.05683800 -3.41184000 -2.97401100 +H 0.38336100 -2.41399400 -3.41608600 +H -0.80261000 -1.40772200 -4.22145800 +H 0.87524100 -0.64713900 -1.92914000 +H -0.31302100 0.36107700 -2.73606700 +""", +) + +entry( + index = 200, + label = "C=CC(=C)CCC=CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {7,S} {8,D} +5 C u0 p0 c0 {2,S} {6,D} {17,S} +6 C u0 p0 c0 {3,S} {5,D} {18,S} +7 C u0 p0 c0 {4,S} {9,D} {19,S} +8 C u0 p0 c0 {4,D} {22,S} {23,S} +9 C u0 p0 c0 {7,D} {20,S} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.6126,0.0583256,9.80257e-06,-3.64206e-08,1.32364e-11,10277.1,13.8021], Tmin=(10,'K'), Tmax=(1149.22,'K')), + NASAPolynomial(coeffs=[10.2505,0.0620863,-3.01705e-05,7.10901e-09,-6.5799e-13,6977.4,-26.8633], Tmin=(1149.22,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (85.5026,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 3, 'C-C': 5, 'C-H': 14} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 21], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C -1.39866500 0.83862300 2.52285400 +C -2.29345000 0.95164300 1.53596600 +C -2.23141800 0.31984900 0.21088600 +C -3.26758100 0.46067300 -0.63052000 +C -1.00501200 -0.47659800 -0.18185300 +C 0.22757500 0.38527200 -0.56648200 +C 0.03845200 1.18696800 -1.82351500 +C 0.76980600 1.05524200 -2.92923400 +C 0.59036500 1.85219200 -4.18856400 +H -1.55069100 1.33778600 3.47249900 +H -0.49490900 0.24801000 2.42773200 +H -3.17907600 1.55904900 1.71096800 +H -4.14314300 1.04036800 -0.35736300 +H -3.27142400 -0.00139600 -1.61099800 +H -1.25501500 -1.12210400 -1.02779900 +H -0.72194300 -1.13741100 0.64450100 +H 0.46104800 1.06014400 0.26480100 +H 1.08953100 -0.27922200 -0.68603200 +H -0.76496300 1.92180100 -1.80889400 +H 1.57267100 0.31783300 -2.94037900 +H -0.23302700 2.56472200 -4.09789900 +H 0.38303000 1.20015300 -5.04473700 +H 1.49889800 2.41317200 -4.43574100 +""", +) + +entry( + index = 201, + label = "CC1=C[CH]C(C)C(C)=C1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {7,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {3,S} {8,D} +6 C u0 p0 c0 {4,S} {8,S} {9,D} +7 C u1 p0 c0 {1,S} {9,S} {20,S} +8 C u0 p0 c0 {5,D} {6,S} {22,S} +9 C u0 p0 c0 {6,D} {7,S} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.62158,0.0477917,4.13667e-05,-7.5166e-08,2.89479e-11,9148.28,14.3623], Tmin=(10,'K'), Tmax=(957.28,'K')), + NASAPolynomial(coeffs=[4.39712,0.0716469,-3.84705e-05,1.00022e-08,-1.01625e-12,7758.28,4.17003], Tmin=(957.28,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (76.109,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 7, 'C-H': 13} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [10, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 16], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [5, 7, 8, 19], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 3.16579600 -0.19060500 0.02461300 +C 1.68403800 -0.24485400 -0.21837400 +C 0.96053100 -1.46185600 -0.10583700 +C -0.38844400 -1.51616100 -0.27575200 +C -1.22964800 -0.29931600 -0.54710600 +C -2.30605300 -0.13084400 0.56353200 +C -0.39768300 0.95235100 -0.73759100 +C -1.11269700 2.20616900 -1.15414600 +C 0.95566000 0.92823900 -0.55510100 +H 3.63770900 -1.15935100 -0.15965100 +H 3.39573000 0.08774600 1.06222400 +H 3.65152500 0.55000700 -0.61771800 +H 1.50735100 -2.37520100 0.11235400 +H -0.90938600 -2.46545700 -0.19437600 +H -1.79709500 -0.46882600 -1.48118200 +H -1.83181100 0.09130000 1.52270900 +H -3.00551700 0.67383800 0.32527300 +H -2.88202500 -1.05377500 0.67342000 +H -1.79628500 2.56970900 -0.37796000 +H -1.72401500 2.03260300 -2.04919300 +H -0.40780500 3.00981100 -1.37707200 +H 1.51267300 1.85274400 -0.69150900 +""", +) + +entry( + index = 202, + label = "CC1=CCC(C)[C]2CC21", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {7,S} {10,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {11,S} +3 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +7 C u1 p0 c0 {1,S} {2,S} {3,S} +8 C u0 p0 c0 {2,S} {6,S} {9,D} +9 C u0 p0 c0 {4,S} {8,D} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.71334,0.0275106,0.000138043,-2.29408e-07,1.09816e-10,30109,13.3209], Tmin=(10,'K'), Tmax=(676.92,'K')), + NASAPolynomial(coeffs=[-1.76106,0.0863297,-5.09509e-05,1.44916e-08,-1.59567e-12,30243.7,33.116], Tmin=(676.92,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (250.311,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 9, 'C-H': 13} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [10, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 17], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 3.02545200 -0.12514200 0.19144300 +C 1.52606000 -0.14548400 0.05533900 +C 0.72808900 0.74817200 0.65539900 +C -0.77652200 0.76328000 0.53197900 +C -1.40378100 -0.61954800 0.18275900 +C -2.85582700 -0.47585700 -0.28538100 +C -0.53201100 -1.32506100 -0.80291300 +C 0.08150700 -0.84597100 -2.04769700 +C 0.93616400 -1.21813200 -0.80026900 +H 3.39336700 -1.06126900 0.62722200 +H 3.50658100 -0.02285800 -0.78801400 +H 3.36059800 0.69819900 0.82554800 +H 1.17634800 1.54491500 1.24368700 +H -1.22475700 1.12151200 1.46569900 +H -1.07579800 1.49260300 -0.23435600 +H -1.38727100 -1.21544200 1.10453000 +H -2.90781300 0.09056300 -1.22016800 +H -3.45955900 0.04869000 0.46128500 +H -3.30966600 -1.45432700 -0.46128800 +H -0.00009000 0.20264600 -2.32738800 +H 0.16791500 -1.52595800 -2.89099100 +H 1.53904300 -2.11543200 -0.92397300 +""", +) + +entry( + index = 203, + label = "C=C1[CH]C(C)=CCC1C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {8,S} {9,D} +6 C u0 p0 c0 {4,S} {7,D} {8,S} +7 C u0 p0 c0 {2,S} {6,D} {19,S} +8 C u1 p0 c0 {5,S} {6,S} {20,S} +9 C u0 p0 c0 {5,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.62279,0.0336272,0.000121794,-2.16675e-07,1.08283e-10,11608.8,13.653], Tmin=(10,'K'), Tmax=(648.135,'K')), + NASAPolynomial(coeffs=[-1.14831,0.0856307,-5.07669e-05,1.45202e-08,-1.60774e-12,11753.4,30.9466], Tmin=(648.135,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (96.4732,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 7, 'C-H': 13} +1D rotors: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 13], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [2, 8, 9, 20], invalidation reason: +* Invalidated! pivots: [1, 2], dihedral: [10, 1, 2, 3], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C -1.33203700 2.31317800 0.14533300 +C -0.66011600 1.14060500 -0.02031100 +C 0.76168000 1.08265500 -0.05970700 +C 1.47740700 -0.10915000 -0.35082400 +C 2.98122900 -0.11440700 -0.20062200 +C 0.79972100 -1.21149200 -0.79774100 +C -0.68235200 -1.16895600 -1.04108000 +C -1.40895500 -0.18753800 -0.09901300 +C -1.57840900 -0.78597800 1.31142900 +H -2.41498100 2.34637700 0.17859700 +H -0.80449700 3.25503900 0.24865800 +H 1.31801300 1.99433500 0.13926200 +H 3.27639400 0.07468200 0.83635000 +H 3.43866000 0.66909800 -0.81347700 +H 3.40884400 -1.07172500 -0.50449900 +H 1.34415200 -2.11493500 -1.05389500 +H -1.11866000 -2.16826900 -0.93977100 +H -0.85947100 -0.86799000 -2.08538100 +H -2.40692900 0.00366100 -0.50533400 +H -2.10587000 -0.08909100 1.96684200 +H -0.60891200 -1.00780100 1.76453700 +H -2.15349600 -1.71623700 1.26772200 +""", +) + +entry( + index = 204, + label = "[CH2]CCCC1C=C(C)CC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {8,S} {20,S} {21,S} +6 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {5,S} {7,S} {9,D} +9 C u0 p0 c0 {1,S} {8,D} {25,S} +10 C u1 p0 c0 {6,S} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.7487,0.0643776,2.1922e-05,-5.01491e-08,1.71355e-11,9243.86,14.2004], Tmin=(10,'K'), Tmax=(1185.96,'K')), + NASAPolynomial(coeffs=[13.4902,0.0693749,-3.22749e-05,7.22949e-09,-6.33099e-13,4271.22,-45.6812], Tmin=(1185.96,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (76.9715,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 9, 'C-H': 17} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 21], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C -4.61150500 -0.54087800 -0.28016500 +C -3.45839800 0.38694600 -0.10843600 +C -3.11109200 1.20597000 -1.36546800 +C -2.58088800 0.35392700 -2.52476700 +C -2.28020400 1.15278400 -3.80233100 +C -1.81612400 0.30655300 -4.96843400 +C -0.79345500 0.84333300 -5.63700300 +C -0.11866600 0.30287900 -6.85934000 +C -0.39185000 2.17257900 -5.02763700 +C -1.12365500 2.18304600 -3.66544700 +H -4.70274000 -1.44175100 0.31405400 +H -5.46095900 -0.25290600 -0.89021900 +H -2.57421800 -0.17171200 0.22390300 +H -3.67417200 1.09464500 0.71188600 +H -4.00612500 1.75020200 -1.69422900 +H -2.37091800 1.96774600 -1.09756900 +H -3.31333100 -0.42886500 -2.75513400 +H -1.66675400 -0.16582100 -2.20833800 +H -3.20723600 1.67464600 -4.08978800 +H -2.30700300 -0.62353000 -5.23889500 +H -0.20003200 1.00583500 -7.69706100 +H -0.55148500 -0.64961300 -7.17259600 +H 0.95261900 0.15028000 -6.68346000 +H -0.72075900 2.99762600 -5.67491200 +H 0.69393100 2.27839100 -4.92494600 +H -0.43731900 1.83886300 -2.88432300 +H -1.46980800 3.17788300 -3.37740600 +""", +) + +entry( + index = 205, + label = "C1CCC(CCC2CCCCC2)CC1", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {8,S} {15,S} +2 C u0 p0 c0 {5,S} {6,S} {7,S} {16,S} +3 C u0 p0 c0 {1,S} {10,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {5,S} {23,S} {24,S} +5 C u0 p0 c0 {2,S} {4,S} {25,S} {26,S} +6 C u0 p0 c0 {2,S} {11,S} {27,S} {28,S} +7 C u0 p0 c0 {2,S} {13,S} {35,S} {36,S} +8 C u0 p0 c0 {1,S} {14,S} {37,S} {38,S} +9 C u0 p0 c0 {10,S} {14,S} {17,S} {18,S} +10 C u0 p0 c0 {3,S} {9,S} {19,S} {20,S} +11 C u0 p0 c0 {6,S} {12,S} {29,S} {30,S} +12 C u0 p0 c0 {11,S} {13,S} {31,S} {32,S} +13 C u0 p0 c0 {7,S} {12,S} {33,S} {34,S} +14 C u0 p0 c0 {8,S} {9,S} {39,S} {40,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {7,S} +36 H u0 p0 c0 {7,S} +37 H u0 p0 c0 {8,S} +38 H u0 p0 c0 {8,S} +39 H u0 p0 c0 {14,S} +40 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93697,0.0570422,0.000160753,-2.15617e-07,7.73481e-11,-37263.3,14.8909], Tmin=(10,'K'), Tmax=(972.99,'K')), + NASAPolynomial(coeffs=[1.12499,0.13867,-7.31069e-05,1.86296e-08,-1.85568e-12,-40032.8,11.3362], Tmin=(972.99,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-309.567,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (981.108,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 15, 'C-H': 26} +1D rotors: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +External symmetry: 2, optical isomers: 2 +Geometry: +C 4.80552700 0.00259600 0.34318200 +C 3.95582800 0.88124700 -0.58429800 +C 2.45705100 0.75844300 -0.27055800 +C 1.96850000 -0.70172900 -0.30783000 +C 0.47778400 -0.84514900 0.05029800 +C -0.52559000 -0.12355100 -0.86720400 +C -0.52912900 -0.53949900 -2.34978100 +C -0.88138000 -2.02464800 -2.55575400 +C -0.92658000 -2.41382100 -4.04113100 +C -1.88327100 -1.51556400 -4.83618600 +C -1.53811800 -0.03250100 -4.64577600 +C -1.49331400 0.34851800 -3.15942500 +C 2.83539100 -1.57191600 0.62223600 +C 4.33385500 -1.45728300 0.30936700 +H 4.72870200 0.38257000 1.37038800 +H 5.86273000 0.06775600 0.06553200 +H 4.13123200 0.57997700 -1.62540100 +H 4.26956300 1.92765700 -0.50844300 +H 1.88450300 1.37068600 -0.97394100 +H 2.26101500 1.16997600 0.72962900 +H 2.11740600 -1.07488900 -1.33125400 +H 0.23241500 -1.91275300 0.08852300 +H 0.33218300 -0.47336000 1.07296300 +H -1.53336100 -0.28398300 -0.46232100 +H -0.35587200 0.95791600 -0.81179500 +H 0.47884100 -0.37833700 -2.75824300 +H -0.16395200 -2.66344000 -2.03169200 +H -1.86202200 -2.22055300 -2.09954600 +H 0.08233800 -2.32958000 -4.46588400 +H -1.21841500 -3.46424400 -4.14409200 +H -2.91175200 -1.69298900 -4.49533500 +H -1.85772100 -1.77914000 -5.89867800 +H -0.55973500 0.17101500 -5.10037200 +H -2.26194800 0.59708300 -5.17383300 +H -2.50176600 0.25704100 -2.73255000 +H -1.20611500 1.40028400 -3.04939900 +H 2.65887000 -1.26329100 1.66202300 +H 2.51566900 -2.61772200 0.55246500 +H 4.91298500 -2.06034900 1.01652300 +H 4.52774600 -1.87561900 -0.68698100 +""", +) + +entry( + index = 206, + label = "CC1=CCCCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {3,S} {5,S} {7,D} +7 C u0 p0 c0 {4,S} {6,D} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91794,0.00477965,0.000187245,-3.16444e-07,1.73067e-10,-7498.6,11.9346], Tmin=(10,'K'), Tmax=(472.483,'K')), + NASAPolynomial(coeffs=[-4.762,0.0783025,-4.62936e-05,1.32516e-08,-1.47387e-12,-6678.81,47.2979], Tmin=(472.483,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-62.3863,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 6, 'C-H': 12} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C 2.50200400 0.13211700 0.07815000 +C 0.99868700 0.13096800 -0.00730200 +C 0.22303300 -0.10094000 1.05604600 +C -1.28410600 -0.14813700 1.02098500 +C -1.83055700 -0.24537800 -0.40973200 +C -1.08932300 0.72275800 -1.33730900 +C 0.41063800 0.40128500 -1.37709000 +H 2.93525100 -0.60084000 -0.61331700 +H 2.91314600 1.10855100 -0.20476500 +H 2.85052700 -0.10573200 1.08542400 +H 0.69364900 -0.27207100 2.02215300 +H -1.63793500 -0.99694500 1.61789200 +H -1.68957000 0.74611600 1.51612900 +H -1.69626100 -1.26929000 -0.77901800 +H -2.90617900 -0.04426600 -0.41952600 +H -1.50818200 0.68912600 -2.34781900 +H -1.22932100 1.74727200 -0.97186200 +H 0.59178700 -0.47245800 -2.01992300 +H 0.95900200 1.22648300 -1.84823000 +""", +) + +entry( + index = 207, + label = "CCC1=CCCCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {3,S} {4,S} {8,D} +8 C u0 p0 c0 {5,S} {7,D} {22,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88956,0.00690056,0.000239504,-4.46957e-07,2.73149e-10,-10196.1,13.8094], Tmin=(10,'K'), Tmax=(419.655,'K')), + NASAPolynomial(coeffs=[-4.62976,0.0881032,-5.07421e-05,1.41282e-08,-1.53052e-12,-9481.08,47.5127], Tmin=(419.655,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-84.8174,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (532.126,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 7, 'C-H': 14} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [9, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C -2.75942200 -0.47620700 -0.54379100 +C -1.97235100 -0.12996100 0.73237000 +C -2.00974100 -1.20935300 1.79003000 +C -2.59010100 -1.00874300 2.97796600 +C -2.68857700 -2.04132800 4.07261900 +C -2.33484000 -3.45114800 3.58063000 +C -1.09857000 -3.41178900 2.67673300 +C -1.35340100 -2.53240000 1.44519800 +H -3.81153100 -0.66361300 -0.31163800 +H -2.36149100 -1.36704400 -1.03676600 +H -2.71288400 0.34622300 -1.26297800 +H -0.92729200 0.06719700 0.45738000 +H -2.36404200 0.80032600 1.15517000 +H -3.02437600 -0.03364800 3.19061700 +H -2.02366800 -1.75614200 4.90076900 +H -3.70000600 -2.03183500 4.49583400 +H -3.17988800 -3.85942500 3.01318000 +H -2.17286600 -4.12024700 4.43123700 +H -0.25197400 -3.00501000 3.24297000 +H -0.81383300 -4.42157100 2.36523300 +H -0.41001100 -2.33937700 0.91908200 +H -1.98230400 -3.07681900 0.72774800 +""", +) + +entry( + index = 208, + label = "[CH2]C1CCCC1CC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +7 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +8 C u1 p0 c0 {2,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85666,0.0448854,4.16909e-05,-6.42473e-08,2.16859e-11,2122.33,13.3443], Tmin=(10,'K'), Tmax=(1109.79,'K')), + NASAPolynomial(coeffs=[7.63883,0.0652499,-3.17838e-05,7.49268e-09,-6.92803e-13,-810.721,-14.7288], Tmin=(1109.79,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (17.7622,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C-H': 15} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [9, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [2, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 21], invalidation reason: +External symmetry: 1, optical isomers: 2 +Geometry: +C -1.35159400 2.08148500 -0.07490700 +C -0.99238700 0.66394000 -0.33065700 +C -1.31782600 -0.29798400 0.83992200 +C -0.47623700 -1.56828800 0.57237300 +C 0.64971500 -1.13390000 -0.40723500 +C 0.52880200 0.39876700 -0.55415600 +C 1.07828200 0.96940300 -1.86401800 +C 2.58978100 0.78796600 -2.03977000 +H -1.96397100 2.65640900 -0.75742300 +H -0.97944800 2.58161100 0.81369300 +H -1.51948500 0.31109700 -1.22748300 +H -1.00871400 0.17555900 1.77815100 +H -2.38794600 -0.50103800 0.92212600 +H -1.09053100 -2.35441100 0.12608000 +H -0.07306200 -1.97789100 1.50152200 +H 0.50230400 -1.60303600 -1.38641500 +H 1.64019500 -1.43668800 -0.06024700 +H 1.06127000 0.87616000 0.28132400 +H 0.55242400 0.49579200 -2.70352400 +H 0.83507100 2.03682900 -1.91206100 +H 2.87078100 -0.26867600 -2.06170300 +H 3.14070900 1.26038900 -1.22014100 +H 2.93519100 1.23990700 -2.97374400 +""", +) + +#xsc2115t + + +entry( + index = 209, + label = "CC=CCCCCCCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {7,S} {19,S} {20,S} +6 C u0 p0 c0 {4,S} {9,S} {21,S} {22,S} +7 C u0 p0 c0 {5,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {10,S} {26,S} {27,S} {28,S} +9 C u0 p0 c0 {6,S} {10,D} {30,S} +10 C u0 p0 c0 {8,S} {9,D} {29,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.74461,0.137643,-0.000505093,1.33213e-06,-1.17123e-09,-21501.1,15.9044], Tmin=(10,'K'), Tmax=(409.693,'K')), + NASAPolynomial(coeffs=[-5.77871,0.119656,-6.87005e-05,1.90678e-08,-2.05643e-12,-19953.3,59.7844], Tmin=(409.693,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-178.815,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (731.674,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 20, 'C=C': 1, 'C-C': 8} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 10], invalidation reason: +* Invalidated! pivots: [9, 10], dihedral: [8, 9, 10, 28], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 5.78976000 -0.43438200 -0.68843200 +C 4.50614600 0.13525600 -0.15825000 +C 4.09103100 0.05661800 1.10475800 +C 2.80193500 0.61870100 1.63528500 +C 1.86069500 -0.45694300 2.20732700 +C 0.56539400 0.11763900 2.79123400 +C -0.37695900 -0.94952700 3.35955600 +C -1.67366800 -0.37690200 3.94277700 +C -2.61683500 -1.44338100 4.51121000 +C -3.90940500 -0.86230100 5.09146600 +H 6.42456600 0.34932400 -1.11742000 +H 6.35891600 -0.93866000 0.09636000 +H 5.60180300 -1.15811200 -1.48967300 +H 3.87785000 0.65492300 -0.88167000 +H 4.71767400 -0.46455800 1.82979800 +H 2.28752900 1.17179300 0.84132400 +H 3.02174200 1.34613300 2.42898400 +H 1.62113700 -1.17667400 1.41569100 +H 2.38981500 -1.02315100 2.98434200 +H 0.81316600 0.83934300 3.58042500 +H 0.03962900 0.68712400 2.01393300 +H 0.14865900 -1.51874000 4.13715900 +H -0.62336000 -1.67125600 2.57015500 +H -1.42814600 0.34494500 4.73268400 +H -2.20015200 0.19241200 3.16561800 +H -2.09128800 -2.01197500 5.28804200 +H -2.86274200 -2.16433100 3.72209400 +H -4.55878400 -1.64770700 5.48789100 +H -3.69773700 -0.16360600 5.90699900 +H -4.47508800 -0.31726800 4.32922500 +""", +) + +entry( + index = 210, + label = "C=CC[CCC]CCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {1,S} {9,D} {25,S} +9 C u0 p0 c0 {8,D} {26,S} {27,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.0663,0.100264,-0.000283282,7.63898e-07,-6.84393e-10,-18039.7,14.5782], Tmin=(10,'K'), Tmax=(417.435,'K')), + NASAPolynomial(coeffs=[-4.80065,0.107157,-6.19383e-05,1.73463e-08,-1.88867e-12,-16786.2,52.8065], Tmin=(417.435,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-150.02,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (656.843,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 18, 'C=C': 1, 'C-C': 7} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [3, 7], dihedral: [2, 3, 7, 8], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 18], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [3, 7, 8, 9], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 25], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.80526500 2.35416300 0.71388100 +C -0.58431000 1.45215700 -0.23863200 +C -0.00846800 0.07383700 -0.04079000 +C 1.30604600 -0.09545600 -0.83980200 +C 2.45575200 0.84516700 -0.44809700 +C 3.00916800 0.61282000 0.96208800 +C -1.02188800 -1.01879900 -0.45336000 +C -2.28749700 -1.08079000 0.40851900 +C -3.25362500 -2.18535200 -0.02994300 +H -0.57562000 2.14954200 1.75543200 +H -1.22479000 3.32889400 0.49003100 +H -0.83299500 1.70577900 -1.27035500 +H 0.20837300 -0.05793400 1.02641100 +H 1.64276200 -1.13412300 -0.73179800 +H 1.08072100 0.04132100 -1.90516500 +H 2.12643800 1.88518300 -0.54301100 +H 3.26663900 0.71379900 -1.17333600 +H 3.34248000 -0.42238600 1.09028400 +H 3.86593200 1.26323000 1.15864000 +H 2.26145300 0.81837200 1.73254800 +H -0.51552700 -1.99124900 -0.41424700 +H -1.30278900 -0.86560500 -1.50419200 +H -2.00026900 -1.24149500 1.45498700 +H -2.79825400 -0.11308900 0.38046000 +H -4.14372900 -2.21138600 0.60465200 +H -3.58670000 -2.03299300 -1.06148800 +H -2.78085300 -3.17137900 0.02106000 +""", +) + +entry( + index = 211, + label = "CC[C]CC", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u2 p0 c0 {1,S} {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.56173,0.0481135,-0.000145719,4.15795e-07,-3.78584e-10,30932.1,13.3553], Tmin=(10,'K'), Tmax=(418.854,'K')), + NASAPolynomial(coeffs=[-1.39839,0.0558895,-3.17775e-05,8.76343e-09,-9.4113e-13,31694.9,37.1144], Tmin=(418.854,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (257.169,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'C-H': 10} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [6, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 13], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.93109100 0.68225500 0.36070200 +C -1.36217400 -0.42508900 -0.55648900 +C 0.01366900 -0.19930800 -1.03519100 +C 1.35853600 -0.58607700 -0.57360700 +C 1.93696900 0.28022400 0.57035900 +H -1.93206400 1.64556900 -0.15446500 +H -2.95940200 0.44938800 0.65321500 +H -1.33436500 0.78801500 1.26976600 +H -1.39827200 -1.39004500 -0.02125800 +H -2.03543600 -0.54095300 -1.41676800 +H 2.05520300 -0.55547500 -1.42117100 +H 1.33753200 -1.64061900 -0.24634200 +H 1.31151400 0.22193600 1.46453900 +H 1.99689800 1.32839400 0.26845000 +H 2.94249200 -0.05811300 0.83814900 +""", +) + +entry( + index = 212, + label = "C[C]CCC", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u2 p0 c0 {2,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.51307,0.0536461,-0.000183601,5.04908e-07,-4.49261e-10,30461.6,12.0076], Tmin=(10,'K'), Tmax=(418.164,'K')), + NASAPolynomial(coeffs=[-1.3213,0.0555454,-3.13459e-05,8.57404e-09,-9.13533e-13,31253.6,35.7515], Tmin=(418.164,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (253.256,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'C-H': 10} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [6, 1, 2, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 13], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.35449300 -0.33808600 -0.48555400 +C 1.64464600 -0.42707000 0.79636100 +C 0.29592300 -0.04938100 1.24993100 +C 0.01557500 -0.35828800 2.73505300 +C 0.05580700 -1.85226400 3.06463600 +H 3.37160200 -0.73582100 -0.40631400 +H 1.84714700 -0.90885000 -1.28143200 +H 2.44303700 0.70244700 -0.84082700 +H 0.13502300 1.03013200 1.07815900 +H -0.46511000 -0.56385400 0.63387500 +H 0.74790500 0.17596700 3.34924800 +H -0.96708500 0.05040700 2.99331700 +H 1.03723100 -2.27758800 2.83922300 +H -0.15455100 -2.02905500 4.12298600 +H -0.68747500 -2.40448100 2.48042800 +""", +) + +entry( + index = 213, + label = "C=CCC[C][C]CC[C]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {3,S} {9,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +8 C u1 p0 c0 {2,S} {3,S} {7,S} +9 C u0 p0 c0 {4,S} {10,D} {27,S} +10 C u0 p0 c0 {9,D} {28,S} {29,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.78006,0.130153,-0.000410323,1.03418e-06,-8.94338e-10,707.65,17.0616], Tmin=(10,'K'), Tmax=(413.868,'K')), + NASAPolynomial(coeffs=[-3.77287,0.114399,-6.65833e-05,1.87478e-08,-2.04984e-12,1927.39,51.0776], Tmin=(413.868,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (5.846,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (706.73,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 8, 'C=C': 1, 'C-H': 19} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.47870600 -1.37494100 -1.55104100 +C 3.20291600 -0.64191400 -0.47598800 +C 1.84302300 -0.47553300 0.13803000 +C 1.36195100 1.00435600 0.12715200 +C 0.03259100 1.23961800 0.78129800 +C -0.09264900 1.02799700 2.25770000 +C -1.15070200 1.63103900 -0.05216800 +C -1.77562300 0.50781900 -0.92960100 +C -2.33741200 -0.63694900 -0.07810300 +C -2.85583800 1.08921800 -1.85089000 +H 2.70667800 -1.93593000 -2.06983400 +H 4.48435300 -1.44601700 -1.95028700 +H 4.01109300 -0.09478800 0.00889500 +H 1.86963300 -0.82498100 1.17759100 +H 1.11727300 -1.10238900 -0.38927200 +H 1.33874600 1.34972300 -0.91178600 +H 2.13333800 1.60436100 0.63582400 +H -0.94651000 1.57210300 2.67225900 +H 0.80909500 1.35814000 2.78897900 +H -0.23559300 -0.03075000 2.53002200 +H -0.85746300 2.44450500 -0.73273300 +H -1.94228100 2.03601900 0.59136100 +H -0.97678800 0.10130200 -1.56319400 +H -3.13748700 -0.27684400 0.57837000 +H -2.75673600 -1.42685600 -0.70836800 +H -1.56662400 -1.08691700 0.55234800 +H -2.45212600 1.87922600 -2.49096200 +H -3.67619400 1.52049000 -1.26660100 +H -3.28116900 0.31728200 -2.49897500 +""", +) + +entry( + index = 214, + label = "[CH2]C[CH2]", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78156,0.0204736,-2.82911e-06,-5.25589e-09,2.10884e-12,35284.1,8.82762], Tmin=(10,'K'), Tmax=(1209.65,'K')), + NASAPolynomial(coeffs=[5.31333,0.0207832,-9.87789e-06,2.30205e-09,-2.1232e-13,34520.2,-0.479239], Tmin=(1209.65,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (293.351,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'C-H': 6} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 1.30460300 -0.29368300 -0.07634700 +C 0.00554700 0.43515200 -0.01698900 +C -0.15775200 1.48138900 -1.06627000 +H 2.17927800 0.17095900 -0.51513300 +H 1.42958800 -1.24572100 0.42417600 +H -0.11066900 0.90101500 0.99004800 +H -0.83218900 -0.27716700 -0.05674100 +H -1.13755700 1.87038800 -1.31362600 +H 0.70761700 1.95733300 -1.51135100 +""", +) + +entry( + index = 215, + label = "C[C]C", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u2 p0 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.76852,0.0256762,-9.51179e-05,2.67073e-07,-2.32691e-10,36154.1,7.44304], Tmin=(10,'K'), Tmax=(435.5,'K')), + NASAPolynomial(coeffs=[0.418792,0.0295668,-1.59486e-05,4.1736e-09,-4.26644e-13,36700.7,23.7452], Tmin=(435.5,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (300.598,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'C-H': 6} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 1.26132400 0.39056500 -0.49938700 +C -0.03311800 0.46933800 0.18991300 +C -1.26586700 -0.32617900 0.12354800 +H 1.15646200 0.49334400 -1.59264300 +H 1.93870700 1.18389000 -0.16725000 +H 1.77307100 -0.56874400 -0.31334600 +H -2.02647400 0.05932400 0.81012800 +H -1.71030700 -0.31972300 -0.88600600 +H -1.09379600 -1.38182100 0.39333000 +""", +) + +entry( + index = 216, + label = "C=C[C]C[CH]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u1 p0 c0 {1,S} {3,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.43547,0.058528,-0.000133481,3.35722e-07,-2.92154e-10,13701.7,13.0642], Tmin=(10,'K'), Tmax=(430.014,'K')), + NASAPolynomial(coeffs=[-0.538666,0.0631121,-3.65109e-05,1.02572e-08,-1.12129e-12,14342.9,32.3644], Tmin=(430.014,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (113.907,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 4, 'C-H': 11} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.14660500 0.22003400 -1.23381000 +C -1.21229000 0.22839600 -0.28276700 +C -1.48902300 -0.23431200 1.12423800 +C 0.20514600 0.71555500 -0.55675400 +C 0.56215500 1.98127600 0.16824600 +C -0.09855000 3.27421200 -0.16685500 +H -1.93136000 0.55077000 -2.24454400 +H -3.15686700 -0.12314100 -1.03604300 +H -0.84073100 -1.07790500 1.38947400 +H -2.52688100 -0.54809200 1.24950100 +H -1.27742400 0.56214500 1.84536200 +H 0.31174600 0.86216300 -1.64220400 +H 0.91047100 -0.07522200 -0.27556600 +H 1.40752900 1.98060700 0.84704500 +H -1.17576900 3.14874100 -0.32464200 +H 0.04935300 4.02322000 0.61517400 +H 0.29996800 3.70443900 -1.10145200 +""", +) + +entry( + index = 217, + label = "C=C[C]CC[C][C]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +6 C u1 p0 c0 {1,S} {3,S} {4,S} +7 C u0 p0 c0 {2,S} {5,S} {8,D} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.12389,0.0923776,-0.000257617,6.47434e-07,-5.59891e-10,5737.62,14.6847], Tmin=(10,'K'), Tmax=(420.537,'K')), + NASAPolynomial(coeffs=[-2.18787,0.0887474,-5.15096e-05,1.44873e-08,-1.58372e-12,6663.23,41.4031], Tmin=(420.537,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (47.6803,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (557.07,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 6, 'C=C': 1, 'C-H': 15} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.74738700 1.00490100 1.00985200 +C 2.02190800 0.27440000 0.16091600 +C 2.52109100 -0.06054800 -1.22261300 +C 0.64846000 -0.23856800 0.52936400 +C 0.52809100 -1.79158600 0.64262800 +C 1.34196400 -2.41615600 1.73457700 +C 2.68471300 -3.00638700 1.44366000 +C 0.96309600 -2.16792100 3.16046400 +H 2.38017900 1.25598400 1.99941900 +H 3.72925200 1.38190700 0.74297000 +H 2.60828700 -1.14226500 -1.36787700 +H 3.49925700 0.38423000 -1.41397600 +H 1.82338000 0.30337900 -1.98578900 +H -0.07164900 0.09413200 -0.23027200 +H 0.33580900 0.20926700 1.47680400 +H -0.53601900 -2.00812400 0.81076300 +H 0.78545800 -2.24203300 -0.32185900 +H 3.48945600 -2.25528000 1.51090900 +H 2.73291200 -3.43143300 0.43609400 +H 2.93850800 -3.79839200 2.15760400 +H 1.23041800 -3.01692600 3.80021000 +H -0.11062100 -1.98542200 3.27126000 +H 1.48099800 -1.29077500 3.58422800 +""", +) + +entry( + index = 218, + label = "C=[C]C1CC1C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,D} {14,S} {15,S} +6 C u1 p0 c0 {2,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75688,0.0219175,7.07655e-05,-1.21479e-07,5.79897e-11,36592.8,11.8094], Tmin=(10,'K'), Tmax=(678.967,'K')), + NASAPolynomial(coeffs=[0.521363,0.054672,-3.18486e-05,8.97982e-09,-9.82889e-13,36716.5,23.8419], Tmin=(678.967,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (304.223,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 5, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.78670600 0.20681800 0.42543200 +C 1.61537600 0.73864500 0.17789500 +C 0.37081000 0.47034200 -0.49813200 +C -0.09600900 -0.97313100 -0.76301900 +C -0.81189600 -0.13040000 0.24926700 +C -2.21041600 0.38103200 -0.01112300 +H 3.52464000 0.69330600 1.05798000 +H 3.08497700 -0.75471300 -0.00478700 +H 0.10286100 1.18734800 -1.26990200 +H -0.58052600 -1.15852900 -1.71553200 +H 0.54449200 -1.77278100 -0.41342100 +H -0.59979100 -0.37732200 1.28523000 +H -2.34954200 0.62755500 -1.06786300 +H -2.95841200 -0.37242500 0.25480300 +H -2.41800200 1.28232000 0.57309400 +""", +) + +entry( + index = 219, + label = "C=C[C]CC[C][C]CC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {8,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +7 C u1 p0 c0 {1,S} {3,S} {5,S} +8 C u0 p0 c0 {2,S} {6,S} {9,D} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.87739,0.120557,-0.000405278,1.02466e-06,-8.84831e-10,3287.01,17.3378], Tmin=(10,'K'), Tmax=(412.229,'K')), + NASAPolynomial(coeffs=[-2.99798,0.101458,-5.88324e-05,1.65008e-08,-1.79741e-12,4418.09,48.3201], Tmin=(412.229,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (27.2938,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (631.9,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 7, 'C=C': 1, 'C-H': 17} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.91103700 1.56530600 0.33594800 +C 2.40372500 0.34115300 0.18031600 +C 3.04374500 -0.86997100 0.81226100 +C 1.15437400 0.10133900 -0.63664500 +C -0.09135100 -0.29022300 0.21999500 +C -1.33367900 -0.48675600 -0.59207200 +C -1.55906300 -1.77690000 -1.31560600 +C -2.26024700 0.66727800 -0.84653300 +C -3.51594300 0.65953700 0.05442300 +H 3.80250600 1.74222000 0.92865700 +H 2.45279800 2.43274000 -0.12775700 +H 2.36177700 -1.36665400 1.51052700 +H 3.95028300 -0.60465100 1.35922600 +H 3.30788900 -1.61201900 0.04986300 +H 0.91496000 1.00165000 -1.20960700 +H 1.34013300 -0.69975400 -1.36279400 +H 0.13960200 -1.20714100 0.77544900 +H -0.24560200 0.50083200 0.96312000 +H -2.62626500 -1.98770400 -1.44714200 +H -1.11194800 -2.62574900 -0.78811700 +H -1.12252900 -1.76875600 -2.32918800 +H -1.72916500 1.61443400 -0.69442800 +H -2.58862700 0.66280700 -1.89491800 +H -3.23930000 0.72094600 1.11034800 +H -4.16861000 1.50739800 -0.17542900 +H -4.09456500 -0.25769500 -0.08549000 +""", +) + +entry( + index = 220, + label = "C[CH]CC[C]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 C u1 p0 c0 {2,S} {5,S} {19,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.42473,0.0587382,-0.00011385,2.91809e-07,-2.53831e-10,-988.54,12.8168], Tmin=(10,'K'), Tmax=(446.876,'K')), + NASAPolynomial(coeffs=[-1.75175,0.0709445,-4.02656e-05,1.11326e-08,-1.20134e-12,-185.123,37.4335], Tmin=(446.876,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-8.23216,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (457.296,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 13, 'C-C': 5} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.89294500 -0.14495500 0.28191600 +C 1.47839700 -0.20784600 0.75115300 +C 0.38610800 0.53433900 0.05462300 +C -0.08960400 -0.08474100 -1.29389200 +C -0.68627700 -1.48304900 -1.09535400 +C -1.08832600 0.84884500 -1.98834300 +H 3.15917500 0.86363100 -0.05678100 +H 3.08441200 -0.81597300 -0.57237700 +H 3.59556000 -0.43566800 1.06803000 +H 1.21993700 -0.93079000 1.51776200 +H 0.72229400 1.55978300 -0.15631600 +H -0.48813800 0.62007100 0.71229500 +H 0.79191700 -0.17892500 -1.94103500 +H -1.57246800 -1.43898700 -0.45210700 +H 0.03079700 -2.16291300 -0.62812000 +H -0.99139000 -1.92051200 -2.05054100 +H -0.65350800 1.83644000 -2.16879100 +H -1.98519700 0.98680500 -1.37438200 +H -1.40664800 0.44166300 -2.95264700 +""", +) + +entry( + index = 221, + label = "[CH2]C[C]CCCCCCC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {7,S} {20,S} {21,S} +7 C u0 p0 c0 {6,S} {9,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} +10 C u1 p0 c0 {1,S} {30,S} {31,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.71149,0.13776,-0.000443862,1.12258e-06,-9.65549e-10,-11548.3,16.6306], Tmin=(10,'K'), Tmax=(417.702,'K')), + NASAPolynomial(coeffs=[-4.88767,0.122125,-7.02425e-05,1.9571e-08,-2.12063e-12,-10142.3,55.8901], Tmin=(417.702,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-96.0567,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (756.617,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 9, 'C-H': 21} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -3.62375600 -0.74775700 1.67653900 +C -3.50446000 -0.58497600 0.19549600 +C -2.29955100 0.32215100 -0.16224200 +C -3.39820800 -1.93854200 -0.53412100 +C -4.64611200 -2.81997100 -0.41152600 +C -4.51645700 -4.16450500 -1.13601100 +C -5.76590800 -5.04559200 -1.02332100 +C -5.63724100 -6.39090200 -1.74641900 +C -6.88637500 -7.27249500 -1.63451100 +C -6.74875500 -8.61386800 -2.36038000 +H -4.08793900 0.01814900 2.28685500 +H -3.09099700 -1.54325200 2.18741100 +H -4.40609400 -0.07263300 -0.16933600 +H -1.35961500 -0.14102900 0.15241900 +H -2.25139100 0.49169300 -1.24286800 +H -2.37641800 1.29396400 0.33172900 +H -2.52603400 -2.48040600 -0.14360800 +H -3.19133600 -1.75335700 -1.59526800 +H -5.51078400 -2.27476100 -0.81205500 +H -4.86480800 -2.99619700 0.64836500 +H -3.65252100 -4.70988500 -0.73443300 +H -4.29504500 -3.98581400 -2.19636800 +H -5.98725800 -5.22447800 0.03680200 +H -6.62984300 -4.50050900 -1.42517700 +H -5.41592900 -6.21269300 -2.80690100 +H -4.77366200 -6.93709000 -1.34486200 +H -7.10715100 -7.45163000 -0.57520500 +H -7.74928600 -6.72720900 -2.03579700 +H -5.91523600 -9.19783300 -1.95749600 +H -7.65506000 -9.21762600 -2.26124900 +H -6.56245500 -8.46789400 -3.42906100 +""", +) + +entry( + index = 222, + label = "C=C=CC[CH]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {6,D} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.50133,0.0504685,-8.9435e-05,2.09599e-07,-1.82431e-10,35568.5,12.9714], Tmin=(10,'K'), Tmax=(430.45,'K')), + NASAPolynomial(coeffs=[0.794233,0.0548678,-3.2434e-05,9.29346e-09,-1.03339e-12,35993.8,25.9834], Tmin=(430.45,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (295.719,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 3, 'C-H': 9} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.17757800 -0.06050500 -0.91616800 +C 2.10170500 0.03450000 -0.18455300 +C 1.01658300 0.12688100 0.53245300 +C -0.34916500 0.55302700 -0.00760600 +C -0.79851600 1.86510400 0.55867000 +C -0.26037400 3.15556500 0.04325500 +H 3.84033800 0.78718900 -1.06421900 +H 3.45328200 -0.99273000 -1.40065000 +H 1.07027000 -0.08441800 1.59882400 +H -0.28642600 0.60990300 -1.09936100 +H -1.07582800 -0.22987200 0.23815300 +H -1.33389300 1.86147800 1.50320600 +H -0.24869200 3.17666400 -1.05320300 +H 0.78063400 3.32506300 0.36327600 +H -0.84621700 4.00851500 0.39483200 +""", +) + +#xf3A1001 species from F3 + +entry( + index = 223, + label = "C=C[C][C][C]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {2,S} {5,S} +5 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.61337,0.04089,6.36904e-06,-2.49414e-08,9.23804e-12,6057.53,11.654], Tmin=(10,'K'), Tmax=(1101.67,'K')), + NASAPolynomial(coeffs=[5.73037,0.0482302,-2.40851e-05,5.86886e-09,-5.63314e-13,4679.2,-2.90287], Tmin=(1101.67,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (50.3628,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 11, 'C-C': 4, 'C=C': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 1.04845200 1.64039600 0.45230700 +C 0.76756200 0.36006400 0.02055300 +C -0.66753300 0.03599400 -0.36144900 +C 1.76359600 -0.63346000 -0.07175600 +C 1.48445900 -2.03254800 -0.53800300 +C 3.19311500 -0.33740200 0.30091500 +H 2.04410900 1.94896700 0.74189800 +H 0.26898700 2.38947500 0.51620700 +H -0.74805000 -0.28076200 -1.40561200 +H -1.08013900 -0.76801700 0.25533100 +H -1.30508400 0.91172400 -0.23201600 +H 2.09324700 -2.27886300 -1.41880400 +H 0.44091400 -2.20544300 -0.79737300 +H 1.76288500 -2.76357500 0.23347800 +H 3.82451200 -1.21850400 0.16869200 +H 3.28517700 -0.01905800 1.34617100 +H 3.61667900 0.46730000 -0.31180700 +""", +) + +entry( + index = 224, + label = "C=C1CC1[C]C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82668,0.0134837,0.00014717,-3.07824e-07,2.06669e-10,12641.8,10.2008], Tmin=(10,'K'), Tmax=(382.441,'K')), + NASAPolynomial(coeffs=[-0.618096,0.0599726,-3.51686e-05,1.00297e-08,-1.11198e-12,12981.8,27.372], Tmin=(382.441,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (105.085,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 10, 'C-C': 5, 'C=C': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 2.01260400 1.15262500 -0.15453400 +C 0.98425700 0.44943900 0.27902400 +C 0.34176500 -0.26383400 1.39411700 +C -0.31898900 -0.17323700 0.00106100 +C -1.53737200 0.72528200 -0.14473800 +C -0.35523300 -1.43586300 -0.84600100 +H 2.06220600 1.51184500 -1.17796000 +H 2.84669400 1.39785700 0.49576200 +H -0.09527700 0.31646300 2.20246600 +H 0.74724900 -1.22381300 1.70266800 +H -1.64791600 1.06402200 -1.17993200 +H -1.45604000 1.61153200 0.48858700 +H -2.45075800 0.18795000 0.13225300 +H 0.54183900 -2.04091900 -0.69658400 +H -0.41647100 -1.18726300 -1.91044300 +H -1.22798400 -2.04748100 -0.59311400 +""", +) + +entry( + index = 235, + label = "[CH2]C[CH]C", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 C u1 p0 c0 {1,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.60975,0.0386612,-7.52797e-05,1.66773e-07,-1.33753e-10,30833.3,10.7913], Tmin=(10,'K'), Tmax=(460.449,'K')), + NASAPolynomial(coeffs=[1.32795,0.0405375,-2.29293e-05,6.33103e-09,-6.83055e-13,31233.7,22.0958], Tmin=(460.449,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (256.353,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'C-H': 8} + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.10025500 -0.05670400 0.11380100 +C 0.67952000 0.30914800 0.37534500 +C 0.17943900 1.46019800 -0.43762900 +C -1.27101800 1.79580800 -0.49074200 +H 2.66804000 -0.63158500 0.83501100 +H 2.54058000 0.11853600 -0.86054400 +H 0.01693600 -0.56337000 0.20076200 +H 0.54792400 0.51014300 1.45690700 +H 0.90375300 2.18372300 -0.79803600 +H -1.62635800 2.24971800 0.45015200 +H -1.49586200 2.50660900 -1.28976400 +H -1.88644200 0.90113100 -0.64743100 +""", +) + +entry( + index = 226, + label = "[CH2]C[=C][C][C]C", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {6,D} +5 C u1 p0 c0 {4,S} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.61022,0.0337413,6.08651e-05,-1.59993e-07,1.13296e-10,25077.8,12.0031], Tmin=(10,'K'), Tmax=(370.527,'K')), + NASAPolynomial(coeffs=[1.45513,0.0570067,-3.33209e-05,9.47198e-09,-1.04665e-12,25237.5,20.2605], Tmin=(370.527,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (208.474,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'C-H': 10, 'C=C': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 1.90675700 0.70376500 -0.35121300 +C 0.90802400 -0.26524700 -0.11119000 +C -0.44139300 0.11789300 -0.27347700 +C 1.25376900 -1.59834900 0.28545100 +C 2.69307800 -1.99708600 0.45568500 +C 0.18366800 -2.62318500 0.53878400 +H 2.96108000 0.49015400 -0.24906400 +H 1.63086800 1.70709900 -0.65034400 +H -0.68784600 1.12857200 -0.57358100 +H -1.26349300 -0.56389300 -0.10921400 +H 2.78203400 -3.04121200 0.75927900 +H 3.26581200 -1.87332700 -0.47244500 +H 3.20061700 -1.38824900 1.21495400 +H 0.61419800 -3.58207100 0.83112300 +H -0.50185600 -2.31198200 1.33751800 +H -0.43667300 -2.79715200 -0.34985500 +""", +) + +entry( + index = 227, + label = "CC1=C[C]CC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {1,S} {4,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78628,0.0236824,5.28168e-05,-7.66774e-08,2.93161e-11,6694.64,9.37372], Tmin=(10,'K'), Tmax=(888.641,'K')), + NASAPolynomial(coeffs=[0.813663,0.0548607,-2.98533e-05,7.88041e-09,-8.13e-13,6520.23,19.41], Tmin=(888.641,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (55.679,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 10, 'C-C': 5, 'C=C': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 1.91965000 -0.78474100 -0.14448600 +C 0.70139700 0.06666400 -0.02841400 +C -0.27226600 0.21371700 0.88659600 +C -0.58177100 -0.40695200 2.20624900 +C -1.00767200 1.28555900 0.09670200 +C 0.12861400 1.11394500 -0.97113400 +H 2.03965800 -1.43881300 0.72302000 +H 2.82407100 -0.17144700 -0.23289100 +H 1.87760400 -1.41567800 -1.04007200 +H 0.16412200 -1.15554900 2.48557500 +H -0.61638200 0.34816500 3.00030400 +H -1.56285000 -0.89606900 2.19312800 +H -2.01096500 1.01806200 -0.25201700 +H -1.05461100 2.27529100 0.56359000 +H 0.74819600 2.00301300 -1.13061500 +H -0.20815800 0.74578400 -1.94622200 +""", +) + +entry( + index = 228, + label = "[CH2]C[C]=C[[CH2]]C", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 C u1 p0 c0 {3,S} {13,S} {14,S} +6 C u1 p0 c0 {4,S} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.65768,0.0321749,0.000116366,-4.18624e-07,4.62649e-10,31693.8,12.3944], Tmin=(10,'K'), Tmax=(230.438,'K')), + NASAPolynomial(coeffs=[2.35044,0.0548663,-3.13392e-05,8.68957e-09,-9.36575e-13,31754,16.7824], Tmin=(230.438,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (263.523,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'C-H': 10, 'C=C': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 1.06471200 -1.25794500 0.84974400 +C 0.72843400 -0.14196800 0.11617800 +C -0.73416900 0.24369100 -0.00912800 +C 1.69678100 0.66201600 -0.52757700 +C 1.31747900 1.84710600 -1.30446500 +C 3.17190700 0.33450100 -0.44335100 +H 2.08968000 -1.58171400 0.97426100 +H 0.30170000 -1.85602100 1.33269000 +H -0.91660300 1.24578800 0.39001400 +H -1.05421200 0.25434100 -1.05519300 +H -1.37164200 -0.45740100 0.53253800 +H 1.29619200 2.83761200 -0.85596700 +H 1.15128400 1.79354100 -2.37787900 +H 3.38716600 -0.65919000 -0.85457600 +H 3.52517800 0.33518400 0.59494700 +H 3.76735100 1.06090500 -0.99835900 +""", +) + +entry( + index = 229, + label = "CC[C]=C1CC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.7086,0.0266525,5.16959e-05,-8.50039e-08,3.62915e-11,12175.8,9.58107], Tmin=(10,'K'), Tmax=(779.54,'K')), + NASAPolynomial(coeffs=[0.592279,0.0562688,-3.15111e-05,8.57774e-09,-9.11221e-13,12247.6,21.1839], Tmin=(779.54,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (101.217,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 10, 'C-C': 5, 'C=C': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -1.03122700 1.60602700 -0.27363200 +C -0.61853100 0.16803200 -0.08668400 +C -1.72314800 -0.85776400 -0.11237900 +C 0.64758200 -0.17592400 0.09075500 +C 1.63178900 -1.24123100 0.30638700 +C 2.04819700 0.24151400 0.20934200 +H -1.73935300 1.91479700 0.50473200 +H -1.54165500 1.74546600 -1.23418100 +H -0.17167600 2.27711400 -0.24125900 +H -2.46184700 -0.65786000 0.67311100 +H -2.26414900 -0.82719200 -1.06580200 +H -1.33566700 -1.86762300 0.03001200 +H 1.69387600 -1.71687100 1.28147000 +H 1.89886100 -1.89244400 -0.52154300 +H 2.38098000 0.72976800 1.12133900 +H 2.58596500 0.55419500 -0.68167400 +""", +) + +# xdo1042 + +entry( + index = 230, + label = "CC1C=CC=C1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.05465,-0.00530325,0.000176557,-2.88006e-07,1.50103e-10,11547.1,9.99786], Tmin=(10,'K'), Tmax=(592.643,'K')), + NASAPolynomial(coeffs=[-2.06656,0.0571716,-3.5126e-05,1.03648e-08,-1.17619e-12,11901,33.1917], Tmin=(592.643,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (95.9919,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-H': 8, 'C-C': 4} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -1.76871400 0.00114900 0.35055900 +C -0.52093900 0.00859300 -0.55192300 +C -0.81941000 -0.08112000 -2.02909300 +C -0.24519800 0.95278200 -2.66951100 +C 0.45698500 1.79640000 -1.69171200 +C 0.30471100 1.26942300 -0.46373900 +H -2.33293600 -0.92721300 0.22790400 +H -2.42649300 0.83720600 0.10161700 +H -1.48850000 0.08728800 1.40379500 +H 0.11214200 -0.84731900 -0.26809800 +H -1.40846200 -0.87336500 -2.47237400 +H -0.28277900 1.14891900 -3.73369800 +H 1.00529300 2.69643700 -1.94004000 +H 0.70055000 1.66044800 0.46445400 +""", +) + +entry( + index = 231, + label = "[CH]=C=C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94762,0.00319237,5.64747e-05,-1.18933e-07,7.50449e-11,41022.3,5.48294], Tmin=(10,'K'), Tmax=(537.588,'K')), + NASAPolynomial(coeffs=[3.91821,0.0150695,-9.19498e-06,2.8448e-09,-3.46501e-13,40857,4.03971], Tmin=(537.588,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (341.061,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-H': 3} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 1.50226700 -0.00969800 0.11174200 +C 0.28357700 -0.00183100 0.02109300 +C -1.07978000 0.00697100 -0.08031700 +H 2.56148000 -0.01653600 0.19052900 +H -1.62316900 0.93822700 -0.18356100 +H -1.64437500 -0.91713300 -0.05948700 +""", +) + +entry( + index = 232, + label = "CtC[C]=C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86077,0.01188,0.000105188,-4.13288e-07,4.56413e-10,57743.5,7.3146], Tmin=(10,'K'), Tmax=(325.898,'K')), + NASAPolynomial(coeffs=[4.89935,0.0181311,-1.10275e-05,3.32208e-09,-3.90319e-13,57574.9,1.92056], Tmin=(325.898,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (480.128,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-H': 3, 'C-C': 1, 'C#C': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 2.14086200 -0.51903900 0.09191900 +C 0.94525500 -0.22917100 0.04058500 +C -0.33394100 0.08096200 -0.01433800 +C -1.60149500 0.38827300 -0.06876100 +H 3.17210400 -0.76905800 0.13619600 +H -1.97124600 1.36676600 0.23728500 +H -2.35154000 -0.31873200 -0.42288600 +""", +) + +#xdoA1043 + +entry( + index = 233, + label = "[C]=C", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u2 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.04268,-0.00289328,2.45322e-05,-2.99963e-08,1.20987e-11,72532.3,4.29875], Tmin=(10,'K'), Tmax=(732.327,'K')), + NASAPolynomial(coeffs=[2.32375,0.00895022,-4.75417e-06,1.24129e-09,-1.27633e-13,72718.3,11.6067], Tmin=(732.327,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (603.077,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 2, 'C=C': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 0.00000000 0.00000000 -0.47874300 +C -0.00000000 -0.00000000 0.83381500 +H 0.00000000 0.93419700 -1.04618700 +H -0.00000000 -0.93419700 -1.04618700 +""", +) + +entry( + index = 234, + label = "[CH2]C1CC1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96652,0.00208515,0.000110001,-1.99463e-07,1.1733e-10,24506.2,8.59483], Tmin=(10,'K'), Tmax=(439.765,'K')), + NASAPolynomial(coeffs=[-0.430478,0.0421445,-2.68607e-05,8.35118e-09,-1.00152e-12,24892.3,26.1884], Tmin=(439.765,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (203.746,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (253.591,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +combustion +acm1007 +Bond corrections: {'C-C': 4, 'C-H': 7} +1D rotors: +pivots: [1, 2], dihedral: [5, 1, 2, 3], rotor symmetry: 2, max scan energy: 13.68 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 1.55040200 -0.05255500 -0.35107400 +C 0.31159000 -0.45619400 0.29392000 +C 0.21176600 -0.54232400 1.82165200 +C 0.20484800 -1.80284000 1.01952600 +H 1.54252800 0.52801400 -1.26332600 +H 2.50894700 -0.32773800 0.07309100 +H -0.59825000 -0.13554100 -0.20212800 +H -0.71350500 -0.21015800 2.27794100 +H 1.10512800 -0.29477700 2.38259400 +H -0.72524700 -2.34962000 0.91649600 +H 1.09344900 -2.42279100 1.02843400 +""", +) + +entry( + index = 235, + label = "CCCCCCCC(C)C(C)C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {13,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {14,S} +3 C u0 p0 c0 {1,S} {7,S} {25,S} {26,S} +4 C u0 p0 c0 {5,S} {8,S} {17,S} {18,S} +5 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} +6 C u0 p0 c0 {5,S} {7,S} {21,S} {22,S} +7 C u0 p0 c0 {3,S} {6,S} {23,S} {24,S} +8 C u0 p0 c0 {4,S} {12,S} {15,S} {16,S} +9 C u0 p0 c0 {1,S} {30,S} {31,S} {32,S} +10 C u0 p0 c0 {2,S} {33,S} {34,S} {35,S} +11 C u0 p0 c0 {2,S} {36,S} {37,S} {38,S} +12 C u0 p0 c0 {8,S} {27,S} {28,S} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {11,S} +37 H u0 p0 c0 {11,S} +38 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.91298,0.2076,-0.000608305,1.22048e-06,-8.91777e-10,-42821.7,17.1755], Tmin=(10,'K'), Tmax=(454.124,'K')), + NASAPolynomial(coeffs=[0.811862,0.131559,-7.39347e-05,2.02619e-08,-2.17044e-12,-41837.5,31.3527], Tmin=(454.124,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-356.087,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (889.649,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Combustion +acm1001 +Bond corrections: {'C-H': 26, 'C-C': 11} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.86 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.47 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.50 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 23.59 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 24.30 kJ/mol +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: Another conformer for 2_3_Dimehyldecane exists which is 4.10 kJ/mol lower.Another conformer for 2_3_Dimehyldecane exists which is 4.10 kJ/mol lower. +pivots: [7, 8], dihedral: [6, 7, 8, 9], rotor symmetry: 1, max scan energy: 27.33 kJ/mol +pivots: [8, 9], dihedral: [7, 8, 9, 29], rotor symmetry: 3, max scan energy: 9.94 kJ/mol +pivots: [8, 10], dihedral: [7, 8, 10, 11], rotor symmetry: 1, max scan energy: 32.78 kJ/mol +pivots: [10, 11], dihedral: [8, 10, 11, 33], rotor symmetry: 3, max scan energy: 11.94 kJ/mol +pivots: [10, 12], dihedral: [8, 10, 12, 36], rotor symmetry: 3, max scan energy: 12.05 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -5.99793500 -1.44591700 2.15249900 +C -4.91931900 -0.40439500 1.84118500 +C -3.96397600 -0.83568100 0.72253500 +C -2.88145300 0.20137500 0.40306200 +C -1.92515100 -0.23160800 -0.71407900 +C -0.84544600 0.80865300 -1.03639400 +C 0.10795700 0.36362300 -2.15363500 +C 1.15291800 1.41713600 -2.57653700 +C 2.16715700 1.69484300 -1.45470800 +C 1.81918700 1.04853200 -3.93269100 +C 2.70713700 -0.20437100 -3.87224700 +C 2.59571800 2.22804400 -4.53761800 +H -5.55230900 -2.39448400 2.46827200 +H -6.61679100 -1.64939100 1.27290100 +H -6.66120000 -1.10824000 2.95361600 +H -5.39645300 0.54297000 1.56220400 +H -4.34024800 -0.19613300 2.74909100 +H -4.54400300 -1.04556800 -0.18566100 +H -3.48632400 -1.78379400 1.00224900 +H -3.36016100 1.14849500 0.12228300 +H -2.30351700 0.41204500 1.31225400 +H -2.50338800 -0.44634100 -1.62207700 +H -1.44372500 -1.17671500 -0.43124900 +H -0.28031000 1.02575300 -0.12298500 +H -1.32811600 1.75061800 -1.32834400 +H -0.49169600 0.09520500 -3.03291600 +H 0.61724500 -0.55637100 -1.84065300 +H 0.60378600 2.35174100 -2.75986700 +H 2.69675400 0.78369800 -1.16004700 +H 2.91429100 2.43313300 -1.75572600 +H 1.67119800 2.08681200 -0.56388200 +H 0.99182200 0.82706200 -4.62023000 +H 2.16709900 -1.07368500 -3.48912600 +H 3.07338400 -0.46004900 -4.87087400 +H 3.58292900 -0.04563900 -3.23595300 +H 3.48285900 2.47677200 -3.94759100 +H 1.97264900 3.12550900 -4.59977300 +H 2.93645600 1.98852900 -5.54926800 +""", +) + +entry( + index = 236, + label = "CCCCCCCCOC(=O)CCC", + molecule = +""" +1 O u0 p2 c0 {11,S} {14,S} +2 O u0 p2 c0 {14,D} +3 C u0 p0 c0 {4,S} {8,S} {17,S} {18,S} +4 C u0 p0 c0 {3,S} {5,S} {19,S} {20,S} +5 C u0 p0 c0 {4,S} {6,S} {21,S} {22,S} +6 C u0 p0 c0 {5,S} {7,S} {23,S} {24,S} +7 C u0 p0 c0 {6,S} {11,S} {25,S} {26,S} +8 C u0 p0 c0 {3,S} {12,S} {15,S} {16,S} +9 C u0 p0 c0 {10,S} {13,S} {27,S} {28,S} +10 C u0 p0 c0 {9,S} {14,S} {29,S} {30,S} +11 C u0 p0 c0 {1,S} {7,S} {31,S} {32,S} +12 C u0 p0 c0 {8,S} {33,S} {34,S} {35,S} +13 C u0 p0 c0 {9,S} {36,S} {37,S} {38,S} +14 C u0 p0 c0 {1,S} {2,D} {10,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {12,S} +35 H u0 p0 c0 {12,S} +36 H u0 p0 c0 {13,S} +37 H u0 p0 c0 {13,S} +38 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.35023,0.267073,-0.000975288,2.0664e-06,-1.55417e-09,-81162.9,20.3271], Tmin=(10,'K'), Tmax=(439.881,'K')), + NASAPolynomial(coeffs=[1.06876,0.13691,-7.88469e-05,2.18626e-08,-2.35284e-12,-79854.1,36.0494], Tmin=(439.881,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-674.882,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (889.649,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Combustion +acm1002 +Bond corrections: {'C-H': 24, 'C-C': 10, 'C-O': 2, 'C=O': 1} +1D rotors: +pivots: [1, 2], dihedral: [15, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.86 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.46 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.50 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 23.35 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 23.53 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 22.90 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 9], rotor symmetry: 1, max scan energy: 20.97 kJ/mol +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 10], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [9, 10], dihedral: [8, 9, 10, 11], rotor symmetry: 1, max scan energy: 53.07 kJ/mol +pivots: [10, 12], dihedral: [9, 10, 12, 13], rotor symmetry: 1, max scan energy: 10.57 kJ/mol +* Invalidated! pivots: [12, 13], dihedral: [10, 12, 13, 14], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [13, 14], dihedral: [12, 13, 14, 36], rotor symmetry: 3, max scan energy: 12.10 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -7.12676400 -0.18487500 1.55980100 +C -5.94027900 -0.38617100 0.61284000 +C -6.03022200 0.46182800 -0.66107300 +C -4.84700200 0.26603000 -1.61545200 +C -4.93747100 1.11476600 -2.88867900 +C -3.75640800 0.91131500 -3.84376600 +C -3.85242100 1.76365500 -5.11410500 +C -2.69363300 1.57328800 -6.07721200 +O -2.73612100 0.20871600 -6.56373700 +C -1.75174100 -0.15671000 -7.41302700 +O -0.86216600 0.58251100 -7.75585500 +C -1.94482500 -1.58589400 -7.88185300 +C -0.72999800 -2.16224100 -8.61411700 +C 0.46850100 -2.42689700 -7.69791000 +H -8.07070100 -0.44936400 1.07291100 +H -7.03195100 -0.80274100 2.45694700 +H -7.20315400 0.85840800 1.88191400 +H -5.00832000 -0.14747000 1.13951900 +H -5.86944600 -1.44516700 0.33637800 +H -6.96365400 0.22345500 -1.18749500 +H -6.10109800 1.52180500 -0.38411700 +H -3.91404500 0.50353200 -1.08815800 +H -4.77708200 -0.79365900 -1.89268200 +H -5.87162900 0.87896700 -3.41451500 +H -5.00416500 2.17521300 -2.61247900 +H -2.82072500 1.14926900 -3.32128000 +H -3.69154500 -0.14445300 -4.12637700 +H -3.88619900 2.82663000 -4.84585300 +H -4.78806600 1.54512200 -5.64106400 +H -1.72772100 1.74322200 -5.59374000 +H -2.76135200 2.25030900 -6.93222000 +H -2.22094500 -2.19724800 -7.01691200 +H -2.82504600 -1.58181600 -8.53544100 +H -1.03326200 -3.09486200 -9.10085200 +H -0.43710400 -1.47017000 -9.40830400 +H 0.20775200 -3.12680000 -6.89716100 +H 0.82258200 -1.50048200 -7.24089900 +H 1.30081400 -2.86051700 -8.25844300 +""", +) + +entry( + index = 237, + label = "[CH2]CCCC[[CH2]]CCC1CCCCC1", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {15,S} +2 C u0 p0 c0 {6,S} {7,S} {13,S} {16,S} +3 C u0 p0 c0 {1,S} {7,S} {23,S} {24,S} +4 C u0 p0 c0 {1,S} {8,S} {25,S} {26,S} +5 C u0 p0 c0 {1,S} {10,S} {33,S} {34,S} +6 C u0 p0 c0 {2,S} {11,S} {19,S} {20,S} +7 C u0 p0 c0 {2,S} {3,S} {21,S} {22,S} +8 C u0 p0 c0 {4,S} {9,S} {27,S} {28,S} +9 C u0 p0 c0 {8,S} {10,S} {29,S} {30,S} +10 C u0 p0 c0 {5,S} {9,S} {31,S} {32,S} +11 C u0 p0 c0 {6,S} {12,S} {17,S} {18,S} +12 C u0 p0 c0 {11,S} {14,S} {35,S} {36,S} +13 C u1 p0 c0 {2,S} {39,S} {40,S} +14 C u1 p0 c0 {12,S} {37,S} {38,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {11,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {5,S} +34 H u0 p0 c0 {5,S} +35 H u0 p0 c0 {12,S} +36 H u0 p0 c0 {12,S} +37 H u0 p0 c0 {14,S} +38 H u0 p0 c0 {14,S} +39 H u0 p0 c0 {13,S} +40 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.47982,0.166753,-0.000535761,1.48867e-06,-1.37776e-09,6512.86,21.9719], Tmin=(10,'K'), Tmax=(398.143,'K')), + NASAPolynomial(coeffs=[-8.97793,0.166331,-9.88968e-05,2.83263e-08,-3.13926e-12,8340.94,78.1968], Tmin=(398.143,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (54.0893,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (972.793,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +acm1004 +... +""", +) + +entry( + index = 238, + label = "CCCCCCCC(C)CC(C)C", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {10,S} {14,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {15,S} +3 C u0 p0 c0 {1,S} {2,S} {28,S} {29,S} +4 C u0 p0 c0 {1,S} {8,S} {26,S} {27,S} +5 C u0 p0 c0 {6,S} {9,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {7,S} {20,S} {21,S} +7 C u0 p0 c0 {6,S} {8,S} {22,S} {23,S} +8 C u0 p0 c0 {4,S} {7,S} {24,S} {25,S} +9 C u0 p0 c0 {5,S} {13,S} {16,S} {17,S} +10 C u0 p0 c0 {1,S} {33,S} {34,S} {35,S} +11 C u0 p0 c0 {2,S} {36,S} {37,S} {38,S} +12 C u0 p0 c0 {2,S} {39,S} {40,S} {41,S} +13 C u0 p0 c0 {9,S} {30,S} {31,S} {32,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {3,S} +29 H u0 p0 c0 {3,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {11,S} +37 H u0 p0 c0 {11,S} +38 H u0 p0 c0 {11,S} +39 H u0 p0 c0 {12,S} +40 H u0 p0 c0 {12,S} +41 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.79839,0.210706,-0.000543876,1.02156e-06,-7.09809e-10,-46413.9,17.4155], Tmin=(10,'K'), Tmax=(478.35,'K')), + NASAPolynomial(coeffs=[0.0647989,0.144147,-8.09865e-05,2.21997e-08,-2.37958e-12,-45320.7,34.194], Tmin=(478.35,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-385.965,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (968.636,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 28, 'C-C': 12} +1D rotors: +pivots: [1, 2], dihedral: [14, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.86 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.48 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.52 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 23.61 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 24.35 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 28.96 kJ/mol +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: Another conformer for Dimethylundecane exists which is 0.65 kJ/mol lower.Another conformer for Dimethylundecane exists which is 0.65 kJ/mol lower. +pivots: [8, 9], dihedral: [7, 8, 9, 30], rotor symmetry: 3, max scan energy: 10.95 kJ/mol +* Invalidated! pivots: [8, 10], dihedral: [7, 8, 10, 11], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [10, 11], dihedral: [8, 10, 11, 12], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [11, 12], dihedral: [10, 11, 12, 36], rotor symmetry: 3, max scan energy: 13.32 kJ/mol +pivots: [11, 13], dihedral: [10, 11, 13, 39], rotor symmetry: 3, max scan energy: 12.58 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 7.22668100 0.06450200 -0.41689800 +C 6.23941200 -0.23056600 -1.54974600 +C 5.19090900 0.87089600 -1.74332700 +C 4.19772200 0.58398200 -2.87499800 +C 3.14966300 1.68595100 -3.06771700 +C 2.15387100 1.39659300 -4.19768000 +C 1.11144000 2.50692900 -4.38130700 +C 0.02136000 2.22746000 -5.43660100 +C 0.60650600 2.13885400 -6.85402400 +C -1.08183200 3.30124900 -5.33603400 +C -2.32421300 3.13190700 -6.23292700 +C -3.25930400 4.33916000 -6.06893500 +C -3.07912700 1.82513600 -5.95077000 +H 6.70808000 0.17600900 0.54053900 +H 7.77690600 0.99214400 -0.60345700 +H 7.95980700 -0.73911400 -0.30527000 +H 5.73039500 -1.18171700 -1.35173700 +H 6.79110900 -0.37160800 -2.48715400 +H 5.70067900 1.82287700 -1.94124200 +H 4.63954900 1.01248200 -0.80457500 +H 3.68874500 -0.36811100 -2.67621100 +H 4.75006500 0.44203100 -3.81296900 +H 3.65858600 2.63740800 -3.26943800 +H 2.59971000 1.83007900 -2.12875300 +H 2.71136700 1.24304600 -5.12841700 +H 1.63871600 0.44943300 -3.99011900 +H 1.62161200 3.44607400 -4.63596400 +H 0.62056300 2.68305500 -3.41589400 +H -0.42281800 1.25389000 -5.19095200 +H 1.38293300 1.37363500 -6.92341200 +H 1.05350900 3.09541900 -7.14814000 +H -0.15775300 1.88927700 -7.59389500 +H -1.42210500 3.35176600 -4.29278900 +H -0.62908800 4.27848500 -5.55233400 +H -1.99697700 3.11334800 -7.27964300 +H -2.74533600 5.27607000 -6.30334200 +H -3.62840400 4.41086600 -5.03985800 +H -4.12878300 4.26000100 -6.72817600 +H -3.40461500 1.78238700 -4.90522500 +H -2.46361700 0.94297200 -6.14346400 +H -3.97160300 1.74667100 -6.57860200 +""", +) + +entry( + index = 239, + label = "[CH2]C=C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.11896,-0.010976,0.000130079,-2.27813e-07,1.32064e-10,18766.9,6.74209], Tmin=(10,'K'), Tmax=(530.433,'K')), + NASAPolynomial(coeffs=[0.909386,0.0269656,-1.60655e-05,4.6942e-09,-5.32904e-13,18914.2,18.3695], Tmin=(530.433,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (156.032,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-C': 1, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [4, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C -1.23333700 -0.10327800 0.04341900 +C 0.03426100 0.42737800 0.19952800 +C 1.20952000 -0.19381300 -0.18212200 +H -2.11551400 0.43568500 0.36426300 +H -1.38004800 -1.07900300 -0.40699000 +H 0.11310300 1.41086900 0.65868600 +H 2.17262700 0.27676200 -0.03164600 +H 1.19938900 -1.17460000 -0.64514100 +""", +) + + +entry( + index = 240, + label = "C=CC=C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.06664,-0.00621448,0.00013727,-2.28581e-07,1.20589e-10,12048.3,7.45229], Tmin=(10,'K'), Tmax=(607.085,'K')), + NASAPolynomial(coeffs=[0.79194,0.0371363,-2.36423e-05,7.20511e-09,-8.37963e-13,12044.6,18.3117], Tmin=(607.085,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (100.162,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (228.648,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +xdoA1026 +Bond corrections: {'C-C': 1, 'C-H': 6, 'C=C': 2} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 29.83 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 1.84300900 0.08643900 -0.10668000 +C 0.60020400 -0.40517500 -0.07482000 +C -0.60019300 0.40515900 0.07499800 +C -1.84299800 -0.08645500 0.10685800 +H 2.03278800 1.15176100 -0.01984000 +H 2.70718000 -0.55692500 -0.22008900 +H 0.44859600 -1.47905900 -0.16483700 +H -0.44858500 1.47904300 0.16501500 +H -2.03277700 -1.15177700 0.02001800 +H -2.70716900 0.55690900 0.22026700 +""", +) + +entry( + index = 241, + label = "CC=CC", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.73737,0.0202421,1.44976e-05,-2.35695e-08,8.18417e-12,-3283.31,7.76909], Tmin=(10,'K'), Tmax=(978.336,'K')), + NASAPolynomial(coeffs=[0.966643,0.0368509,-1.90634e-05,4.81693e-09,-4.79369e-13,-2993.88,19.784], Tmin=(978.336,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-27.3307,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (274.378,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +xdoA1031 +Bond corrections: {'C=C': 1, 'C-C': 2, 'C-H': 8} +1D rotors: +pivots: [1, 2], dihedral: [5, 1, 2, 3], rotor symmetry: 3, max scan energy: 8.08 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 10], rotor symmetry: 3, max scan energy: 8.08 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 1.45075500 0.24140300 1.35838000 +C 0.31957300 0.48747800 0.40288300 +C -0.83365300 1.07710800 0.71096800 +C -1.96483500 1.32318400 -0.24452900 +H 1.68054000 -0.82745700 1.43505500 +H 2.36937300 0.73557100 1.02210400 +H 1.21623100 0.60945400 2.36025500 +H 0.47479900 0.14846600 -0.62135200 +H -0.98887900 1.41612000 1.73520200 +H -2.88345500 0.82902100 0.09174900 +H -2.19461500 2.39204500 -0.32120900 +H -1.73031300 0.95512900 -1.24640300 +""", +) + +entry( + index = 242, + label = "CCCCCCCCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +5 C u0 p0 c0 {4,S} {7,S} {20,S} {21,S} +6 C u0 p0 c0 {1,S} {8,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {9,S} {22,S} {23,S} +8 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.17829,0.165808,-0.000469091,8.23537e-07,-5.22964e-10,-32920.4,13.0415], Tmin=(10,'K'), Tmax=(519.695,'K')), + NASAPolynomial(coeffs=[1.73444,0.0951625,-5.14203e-05,1.35291e-08,-1.39555e-12,-31874.1,24.5147], Tmin=(519.695,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-273.774,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (673.472,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +xdoA1033 +Bond corrections: {'C-H': 20, 'C-C': 8} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.86 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.48 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.52 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 23.55 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 23.55 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 23.52 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 9], rotor symmetry: 1, max scan energy: 23.48 kJ/mol +pivots: [8, 9], dihedral: [7, 8, 9, 27], rotor symmetry: 3, max scan energy: 11.86 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 5.07559100 0.08264000 0.40647400 +C 3.80280900 -0.62855300 -0.06186000 +C 3.81091800 -0.96501900 -1.55745100 +C 2.54066500 -1.67723000 -2.03554300 +C 2.54962500 -2.01330500 -3.53118900 +C 1.27909600 -2.72560000 -4.00907700 +C 1.28779500 -3.06175000 -5.50450000 +C 0.01758900 -3.77409000 -5.98326700 +C 0.03538300 -4.10580300 -7.47817800 +H 5.21972400 1.02747000 -0.12700400 +H 5.03790000 0.30806000 1.47581900 +H 5.96179200 -0.53463700 0.22844700 +H 3.66757700 -1.55192100 0.51441300 +H 2.93108500 -0.00154900 0.16163100 +H 4.68391500 -1.59210300 -1.78094700 +H 3.94691500 -0.04066100 -2.13397300 +H 1.66838500 -1.04963900 -1.81133300 +H 2.40538600 -2.60108600 -1.45830500 +H 3.42187900 -2.64087100 -3.75540000 +H 2.68490800 -1.08948400 -4.10841500 +H 0.40681900 -2.09800500 -3.78486500 +H 1.14381900 -3.64945300 -3.43183400 +H 2.15969800 -3.68974500 -5.72970300 +H 1.42270200 -2.13830100 -6.08273300 +H -0.11713200 -4.69702900 -5.40619000 +H -0.85362000 -3.14665500 -5.75897600 +H 0.87578600 -4.76114000 -7.72784100 +H 0.13372500 -3.19903100 -8.08329700 +H -0.88320400 -4.61240700 -7.78686000 +""", +) + +entry( + index = 243, + label = "[CH2]CCCCCCCC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 C u0 p0 c0 {3,S} {6,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {8,S} {20,S} {21,S} +7 C u0 p0 c0 {5,S} {9,S} {22,S} {23,S} +8 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +9 C u1 p0 c0 {7,S} {27,S} {28,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.31097,0.15994,-0.000473327,8.86458e-07,-5.99925e-10,-7906,16.3942], Tmin=(10,'K'), Tmax=(488.521,'K')), + NASAPolynomial(coeffs=[1.80026,0.0933006,-5.12554e-05,1.37184e-08,-1.43756e-12,-7011.02,27.1416], Tmin=(488.521,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-65.7743,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (652.686,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +xdoA1033 +Bond corrections: {'C-H': 19, 'C-C': 8} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 1, max scan energy: 0.64 kJ/mol (set as a FreeRotor) +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for nonane_rad exists which is 0.95 kJ/mol lower.Another conformer for nonane_rad exists which is 0.95 kJ/mol lower. +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.57 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 23.48 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 23.53 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 23.51 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 9], rotor symmetry: 1, max scan energy: 23.48 kJ/mol +pivots: [8, 9], dihedral: [7, 8, 9, 26], rotor symmetry: 3, max scan energy: 11.86 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -4.56133600 0.41233800 -1.61766200 +C -4.42815400 0.47242400 -0.13548300 +C -2.97878600 0.61234400 0.35599700 +C -2.85696200 0.70478900 1.88053300 +C -1.41208500 0.84607800 2.37253900 +C -1.28863200 0.93733300 3.89781000 +C 0.15591700 1.07881900 4.39033900 +C 0.28048500 1.17004900 5.91553600 +C 1.72693300 1.31106600 6.39822000 +H -5.43716700 -0.02293900 -2.08324500 +H -3.85361100 0.92735900 -2.25749600 +H -5.01259900 1.32337900 0.25991900 +H -4.88790700 -0.41650800 0.31641100 +H -2.39439000 -0.24098200 -0.00797000 +H -2.53270800 1.50526200 -0.09996700 +H -3.30739600 -0.18750000 2.33434400 +H -3.44670100 1.55818400 2.23978400 +H -0.82269300 -0.00696100 2.01243800 +H -0.96158000 1.73853200 1.91930100 +H -1.73912400 0.04472500 4.35089100 +H -1.87840500 1.79027900 4.25786800 +H 0.74649500 0.22599800 4.03092600 +H 0.60727000 1.97150300 3.93792300 +H -0.16987500 0.27807400 6.36778400 +H -0.30893700 2.02238700 6.27481600 +H 2.19365300 2.21335200 5.99065100 +H 1.78080000 1.37351300 7.48858800 +H 2.33369700 0.45584600 6.08438600 +""", +) + +entry( + index = 244, + label = "C=CCCCCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.1149,0.0827384,-0.000176122,3.33344e-07,-2.33763e-10,-11050.4,13.0336], Tmin=(10,'K'), Tmax=(497.655,'K')), + NASAPolynomial(coeffs=[0.0392798,0.0726133,-4.05726e-05,1.10597e-08,-1.17944e-12,-10312.8,30.0607], Tmin=(497.655,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-91.9043,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (490.554,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +xdoA1036 +Bond corrections: {'C-C': 5, 'C=C': 1, 'C-H': 14} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 9.87 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for C=CCCCCC exists which is 1.26 kJ/mol lower.Another conformer for C=CCCCCC exists which is 1.26 kJ/mol lower. +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 23.48 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 23.37 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 19], rotor symmetry: 3, max scan energy: 11.86 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.27506700 0.92224700 -1.01837300 +C 2.33390500 0.16383600 -0.46398100 +C 2.38423500 -0.41218700 0.92288200 +C 2.34624300 -1.95115600 0.93900200 +C 2.35203300 -2.54253200 2.35270700 +C 2.31735300 -4.07490800 2.37651200 +C 2.32523800 -4.65861300 3.79225500 +H 3.17977900 1.30170200 -2.02965300 +H 4.17685700 1.19468800 -0.47756000 +H 1.44735400 -0.08402700 -1.04720600 +H 1.52843400 -0.03619100 1.50019700 +H 3.28623500 -0.05941300 1.43512200 +H 1.45209100 -2.29596100 0.40440500 +H 3.20530800 -2.33398800 0.37568900 +H 3.24479600 -2.19381800 2.88794700 +H 1.49160500 -2.15301800 2.91242100 +H 3.17654400 -4.46331100 1.81651300 +H 1.42484600 -4.42349100 1.84284800 +H 1.45866500 -4.31587900 4.36636400 +H 2.29978000 -5.75159100 3.77416300 +H 3.22367400 -4.35657800 4.33958300 +""", +) +entry( + index = 245, + label = "C=C[CH]CCCC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {3,S} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.18975,0.079588,-0.000172531,3.47827e-07,-2.62878e-10,5275.26,14.0113], Tmin=(10,'K'), Tmax=(459.071,'K')), + NASAPolynomial(coeffs=[0.906454,0.0691928,-3.95924e-05,1.10448e-08,-1.20216e-12,5804.07,26.7255], Tmin=(459.071,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (43.8396,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (465.61,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +xdoA1036 +Bond corrections: {'C-C': 5, 'C=C': 1, 'C-H': 13} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 7.51 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 21.08 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 23.54 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 18], rotor symmetry: 3, max scan energy: 11.82 kJ/mol +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.97847800 -0.41522500 0.29961800 +C 2.75711100 0.22785900 0.22266700 +C 1.68758700 -0.16738200 -0.56540800 +C 0.36939400 0.53619900 -0.63187700 +C -0.81874400 -0.34047800 -0.18411700 +C -2.17181300 0.37033500 -0.29862900 +C -3.34981000 -0.50079800 0.14662300 +H 4.17933200 -1.30979400 -0.27975200 +H 4.77082000 -0.04742600 0.93866800 +H 2.62077200 1.12243000 0.82973900 +H 1.80138800 -1.06081100 -1.17760400 +H 0.40274800 1.44499400 -0.02035400 +H 0.17976300 0.86459300 -1.66469600 +H -0.83691400 -1.25701900 -0.78690700 +H -0.65638300 -0.65928100 0.85211600 +H -2.14903800 1.28814200 0.30132000 +H -2.32457500 0.68975300 -1.33670600 +H -4.29909000 0.03390200 0.05409700 +H -3.42043200 -1.40995000 -0.45860900 +H -3.24199700 -0.80767100 1.19156800 +""", +) + +entry( + index = 246, + label = "[CH2]CCCCCCCCCCC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} +3 C u0 p0 c0 {2,S} {4,S} {19,S} {20,S} +4 C u0 p0 c0 {3,S} {5,S} {21,S} {22,S} +5 C u0 p0 c0 {4,S} {6,S} {23,S} {24,S} +6 C u0 p0 c0 {5,S} {7,S} {25,S} {26,S} +7 C u0 p0 c0 {6,S} {8,S} {27,S} {28,S} +8 C u0 p0 c0 {7,S} {10,S} {29,S} {30,S} +9 C u0 p0 c0 {1,S} {11,S} {13,S} {14,S} +10 C u0 p0 c0 {8,S} {12,S} {31,S} {32,S} +11 C u0 p0 c0 {9,S} {33,S} {34,S} {35,S} +12 C u1 p0 c0 {10,S} {36,S} {37,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {12,S} +37 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.36301,0.25484,-0.000855664,1.64657e-06,-1.13476e-09,-17103.5,18.9248], Tmin=(10,'K'), Tmax=(474.03,'K')), + NASAPolynomial(coeffs=[3.25343,0.122201,-6.67094e-05,1.77072e-08,-1.83899e-12,-15971.8,25.044], Tmin=(474.03,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-142.26,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (864.705,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +xdoA1047 +Bond corrections: {'C-C': 11, 'C-H': 25} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.87 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.49 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.52 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 23.54 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 23.57 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 23.55 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 9], rotor symmetry: 1, max scan energy: 23.55 kJ/mol +pivots: [8, 9], dihedral: [7, 8, 9, 10], rotor symmetry: 1, max scan energy: 23.50 kJ/mol +pivots: [9, 10], dihedral: [8, 9, 10, 11], rotor symmetry: 1, max scan energy: 23.56 kJ/mol +* Invalidated! pivots: [10, 11], dihedral: [9, 10, 11, 12], invalidation reason: Another conformer for dodecane-1 exists which is 1.01 kJ/mol lower.Another conformer for dodecane-1 exists which is 1.01 kJ/mol lower. +pivots: [11, 12], dihedral: [10, 11, 12, 36], rotor symmetry: 1, max scan energy: 0.64 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 6.82493100 -0.22514100 0.77290500 +C 5.58005700 -0.61362300 -0.02994300 +C 4.27222200 -0.13022300 0.60731600 +C 3.02018600 -0.51343200 -0.18957200 +C 1.71297600 -0.03102800 0.44960400 +C 0.46075800 -0.41443000 -0.34725700 +C -0.84623500 0.06761200 0.29256700 +C -2.09868600 -0.31774100 -0.50301700 +C -3.40531300 0.16489900 0.13695900 +C -4.65678700 -0.22583800 -0.65604700 +C -5.96543800 0.26072400 -0.01391500 +C -7.18746900 -0.09212200 -0.78873700 +H 6.79137900 -0.64633400 1.78261900 +H 7.73926800 -0.58543900 0.29342300 +H 6.90810000 0.86175100 0.87194100 +H 5.65842100 -0.20599800 -1.04513200 +H 5.54401300 -1.70397300 -0.14317500 +H 4.19407900 -0.53865700 1.62335000 +H 4.30889400 0.96101700 0.72198500 +H 2.98508800 -1.60451500 -0.30489200 +H 3.09876100 -0.10399300 -1.20501300 +H 1.63456800 -0.44054000 1.46500200 +H 1.74805800 1.06001700 0.56504700 +H 0.42580100 -1.50546300 -0.46279600 +H 0.53886800 -0.00476500 -1.36261400 +H -0.81194800 1.15879400 0.40694900 +H -0.92361100 -0.34109000 1.30836700 +H -2.02151400 0.09026500 -1.51907600 +H -2.13337300 -1.40891300 -0.61653200 +H -3.48053500 -0.24068700 1.15420900 +H -3.37261500 1.25660900 0.24752600 +H -4.69629800 -1.31611100 -0.76527500 +H -4.58586900 0.18099400 -1.67270400 +H -6.04502900 -0.13380000 1.00778500 +H -5.90394700 1.35723100 0.11208900 +H -7.14965700 -0.18641000 -1.86816300 +H -8.16050300 -0.12480800 -0.31389100 +""", +) + +entry( + index = 247, + label = "[CH2]CCCCCCCCCC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {4,S} {18,S} {19,S} +4 C u0 p0 c0 {3,S} {5,S} {20,S} {21,S} +5 C u0 p0 c0 {4,S} {6,S} {22,S} {23,S} +6 C u0 p0 c0 {5,S} {7,S} {24,S} {25,S} +7 C u0 p0 c0 {6,S} {9,S} {26,S} {27,S} +8 C u0 p0 c0 {1,S} {10,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {11,S} {28,S} {29,S} +10 C u0 p0 c0 {8,S} {30,S} {31,S} {32,S} +11 C u1 p0 c0 {9,S} {33,S} {34,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.68092,0.222767,-0.000724458,1.38281e-06,-9.47276e-10,-14036.6,18.0916], Tmin=(10,'K'), Tmax=(478.222,'K')), + NASAPolynomial(coeffs=[2.75826,0.112594,-6.15803e-05,1.63856e-08,-1.70624e-12,-12982.9,25.7832], Tmin=(478.222,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-116.755,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (794.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +xdoA1048 +Bond corrections: {'C-H': 23, 'C-C': 10} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.87 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.49 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.52 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 23.53 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 23.57 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 23.55 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 9], rotor symmetry: 1, max scan energy: 23.48 kJ/mol +pivots: [8, 9], dihedral: [7, 8, 9, 10], rotor symmetry: 1, max scan energy: 23.56 kJ/mol +* Invalidated! pivots: [9, 10], dihedral: [8, 9, 10, 11], invalidation reason: Another conformer for undecane-1 exists which is 1.00 kJ/mol lower.Another conformer for undecane-1 exists which is 1.00 kJ/mol lower. +pivots: [10, 11], dihedral: [9, 10, 11, 33], rotor symmetry: 1, max scan energy: 0.64 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 6.28180800 0.06732600 -0.24176600 +C 4.89286300 0.39122200 0.31600500 +C 4.79674200 1.79405400 0.92678500 +C 3.40969600 2.12833900 1.48697200 +C 3.31519800 3.53105300 2.09816100 +C 1.92782100 3.86558000 2.65785400 +C 1.83311100 5.26920400 3.26691200 +C 0.44589600 5.60324500 3.82713000 +C 0.35069000 7.00879400 4.42970800 +C -1.04002900 7.34059000 4.99309600 +C -1.13865100 8.69579000 5.60288400 +H 7.04497700 0.12374400 0.54081200 +H 6.31754300 -0.93903100 -0.66802100 +H 6.56538500 0.77196900 -1.02987700 +H 4.14704600 0.29392800 -0.48224400 +H 4.62199800 -0.35179200 1.07597500 +H 5.06931600 2.53764100 0.16647800 +H 5.54323000 1.89093400 1.72591300 +H 2.66407100 2.03156800 0.68721600 +H 3.13754800 1.38392400 2.24643200 +H 4.06062700 3.62776900 2.89806000 +H 3.58766700 4.27534100 1.33875300 +H 1.18226700 3.76768700 1.85821000 +H 1.65576400 3.12216900 3.41829000 +H 2.57902500 5.36780500 4.06608800 +H 2.10414900 6.01248800 2.50611500 +H -0.30025800 5.50089400 3.02855100 +H 0.17598800 4.86243400 4.59098400 +H 0.61464700 7.75279100 3.66879400 +H 1.09378600 7.11329100 5.23034700 +H -1.79468800 7.23170900 4.20281200 +H -1.30418500 6.57142500 5.74182100 +H -0.27359500 9.15902800 6.06393100 +H -2.09697400 9.18612100 5.72349700 +""", +) + +entry( + index = 248, + label = "C[CH]CCCCCCCCCC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} +3 C u0 p0 c0 {2,S} {4,S} {19,S} {20,S} +4 C u0 p0 c0 {3,S} {5,S} {21,S} {22,S} +5 C u0 p0 c0 {4,S} {6,S} {23,S} {24,S} +6 C u0 p0 c0 {5,S} {7,S} {25,S} {26,S} +7 C u0 p0 c0 {6,S} {9,S} {27,S} {28,S} +8 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +9 C u0 p0 c0 {7,S} {12,S} {29,S} {30,S} +10 C u0 p0 c0 {8,S} {31,S} {32,S} {33,S} +11 C u0 p0 c0 {12,S} {34,S} {35,S} {36,S} +12 C u1 p0 c0 {9,S} {11,S} {37,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {11,S} +37 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.38854,0.25548,-0.000881212,1.74343e-06,-1.22933e-09,-18567.8,17.6049], Tmin=(10,'K'), Tmax=(465.957,'K')), + NASAPolynomial(coeffs=[2.33747,0.125196,-6.86208e-05,1.82655e-08,-1.90049e-12,-17330.3,27.9792], Tmin=(465.957,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-154.43,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (873.02,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +xdoA1049 +Bond corrections: {'C-H': 25, 'C-C': 11} +1D rotors: +pivots: [1, 2], dihedral: [13, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.86 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.50 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.52 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 23.54 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 23.56 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 23.54 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 9], rotor symmetry: 1, max scan energy: 23.52 kJ/mol +pivots: [8, 9], dihedral: [7, 8, 9, 10], rotor symmetry: 1, max scan energy: 23.64 kJ/mol +* Invalidated! pivots: [9, 10], dihedral: [8, 9, 10, 11], invalidation reason: Another conformer for dodecane-2 exists which is 0.93 kJ/mol lower.Another conformer for dodecane-2 exists which is 0.93 kJ/mol lower. +* Invalidated! pivots: [10, 11], dihedral: [9, 10, 11, 12], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [11, 12], dihedral: [10, 11, 12, 35], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 7.22609100 -0.33505200 -0.52921700 +C 5.97289300 0.04684000 -1.32220800 +C 5.59806000 1.52731600 -1.18833100 +C 4.34362800 1.91873300 -1.97741300 +C 3.97012800 3.39956300 -1.84425300 +C 2.71523100 3.79010400 -2.63337100 +C 2.34027000 5.27046100 -2.49930800 +C 1.08626700 5.66024400 -3.29010300 +C 0.70799400 7.13850800 -3.15092700 +C -0.54486700 7.52872400 -3.94764400 +C -0.92334900 8.96741200 -3.82678200 +C -2.23919200 9.46926800 -4.31497700 +H 7.09154700 -0.14184900 0.53972700 +H 7.46687100 -1.39520400 -0.64689400 +H 8.09509100 0.24162500 -0.86138000 +H 6.12433300 -0.19185900 -2.38196800 +H 5.12891200 -0.56993300 -0.99027200 +H 6.44280900 2.14435600 -1.52134100 +H 5.44826200 1.76673100 -0.12741800 +H 3.49952600 1.30166200 -1.64327200 +H 4.49382700 1.67774900 -3.03778200 +H 4.81403200 4.01671100 -2.17864400 +H 3.82007300 3.64066700 -0.78393500 +H 1.87166600 3.17214200 -2.29960400 +H 2.86570200 3.54980700 -3.69383700 +H 3.18398300 5.88884400 -2.83186000 +H 2.18814700 5.51042800 -1.43908000 +H 1.23978800 5.42379700 -4.35107000 +H 0.24374100 5.03880600 -2.96004300 +H 0.54702700 7.37705500 -2.09274400 +H 1.54920100 7.76142100 -3.48012800 +H -1.39109900 6.89863900 -3.63498700 +H -0.38243600 7.26852300 -5.01064300 +H -0.14561700 9.68719600 -3.58828500 +H -2.45618400 10.47481100 -3.94528800 +H -2.28144400 9.51859100 -5.41672100 +H -3.06116100 8.81015800 -4.00948200 +""", +) + +entry( + index = 249, + label = "Cc1ccccc1", + molecule = +""" +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.04578,-0.00461229,0.000183522,-2.97704e-07,1.54032e-10,3724.82,10.889], Tmin=(10,'K'), Tmax=(594.693,'K')), + NASAPolynomial(coeffs=[-2.6571,0.0618654,-3.81153e-05,1.12473e-08,-1.27511e-12,4143.76,36.5625], Tmin=(594.693,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (30.9527,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (353.365,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +xdoA1019 +Bond corrections: {'C-H': 8, 'C=C': 3, 'C-C': 4} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 6, max scan energy: 0.05 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 2.21325500 -0.21268700 -0.17022200 +C 0.71761300 -0.03264600 -0.06294200 +C -0.01219500 0.55118600 -1.10369800 +C -1.39548800 0.69171500 -1.01976100 +C -2.07666100 0.25063400 0.11257800 +C -1.36219600 -0.32946600 1.15840700 +C 0.02102300 -0.46762000 1.06940200 +H 2.68992700 -0.18474500 0.81243100 +H 2.46147900 -1.17729800 -0.62670400 +H 2.66554000 0.56646300 -0.78826000 +H 0.50960800 0.90161500 -1.98882800 +H -1.94079000 1.14962100 -1.83786600 +H -3.15293200 0.36179100 0.18114200 +H -1.88140900 -0.67170900 2.04701000 +H 0.56892200 -0.91759100 1.89151300 +""", +) + +entry( + index = 250, + label = "CC=C", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97868,0.00168285,5.67414e-05,-8.13655e-08,3.74504e-11,953.195,6.9434], Tmin=(10,'K'), Tmax=(564.417,'K')), + NASAPolynomial(coeffs=[0.133664,0.0289321,-1.56761e-05,4.17043e-09,-4.36192e-13,1387.24,23.2942], Tmin=(564.417,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (7.91959,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (203.705,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +xdoA1024 +Bond corrections: {'C-H': 6, 'C=C': 1, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [4, 1, 2, 3], rotor symmetry: 3, max scan energy: 8.17 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -1.09208500 -0.30318900 -0.14959700 +C 0.13885400 0.32858400 0.43087100 +C 0.31797000 1.63255100 0.61748800 +H -0.85260500 -0.87403200 -1.05370600 +H -1.54228300 -1.00978400 0.55657000 +H -1.84383200 0.44618400 -0.40839300 +H 0.93652000 -0.35604600 0.71481300 +H 1.23421200 2.02598600 1.04308100 +H -0.44715800 2.35590100 0.35074400 +""", +) +