PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
1-cyclohexenecarbonitrile
519 1-Cyclohexenecarbonitrile
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ΔHf: 24.3 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
PM7
1-Cyclohexenecarbonitrile
H=24.27 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.49896328 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.51429232 +1 86.2161776 +1 0.0000000 +0 2 1 0
C 1.53623371 +1 91.8376245 +1 13.2173573 +1 3 2 1
C 1.34263668 +1 123.8757087 +1 -7.3629313 +1 1 2 3
C 1.42190493 +1 115.1498336 +1 179.0978498 +1 1 2 5
N 1.15800271 +1 146.1491881 +1 -179.8770440 +1 6 2 1
H 1.11176600 +1 109.1924149 +1 -96.8990667 +1 2 1 3
H 1.10977140 +1 110.6768632 +1 -115.9107135 +1 2 1 8
H 1.10685587 +1 90.2649932 +1 -109.9049362 +1 3 2 4
H 1.10505668 +1 145.3414553 +1 -119.5795380 +1 3 2 10
H 1.10979477 +1 109.8012930 +1 -138.4512856 +1 4 3 2
H 1.11336298 +1 109.7303499 +1 -115.2118694 +1 4 3 12
H 1.09111339 +1 121.7234071 +1 179.5315829 +1 5 1 2
C 1.53177011 +1 34.9715143 +1 -6.5795150 +1 3 2 11
H 1.10530891 +1 110.5719135 +1 121.8827615 +1 15 3 2
H 1.10699087 +1 110.0402727 +1 116.7294089 +1 15 3 16