PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
isobutane nitrile
487 Isobutane nitrile
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ΔHf: 5.6 kcal/mol, REF: Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
PM7
Isobutane nitrile
H=5.6 HR=G3-99
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.53340725 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.53316983 +1 111.2869929 +1 0.0000000 +0 2 1 0
C 1.45379140 +1 109.4847674 +1 121.2994601 +1 2 1 3
N 1.15655127 +1 143.9125240 +1 -179.7351501 +1 4 1 2
H 1.09725235 +1 111.6085408 +1 179.8648703 +1 1 2 3
H 1.09738751 +1 111.7533247 +1 120.2283449 +1 1 2 6
H 1.09668992 +1 111.0788936 +1 119.8221380 +1 1 2 7
H 1.12786253 +1 108.7676492 +1 118.7981146 +1 2 1 4
H 1.09742293 +1 111.7428964 +1 59.8327735 +1 3 2 1
H 1.09727391 +1 111.6082680 +1 120.1922295 +1 3 2 10
H 1.09665019 +1 111.0711933 +1 119.9742950 +1 3 2 11