PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
1-cyclopentenecarbonitrile
503 1-Cyclopentenecarbonitrile
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ΔHf: 37.4 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-Cyclopentenecarbonitrile
H=37.38 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.55128258 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.49903954 +1 105.0629979 +1 0.0000000 +0 2 1 0
C 1.34457907 +1 111.7403236 +1 0.0003432 +1 3 2 1
C 1.50663077 +1 112.6827449 +1 -0.0149454 +1 4 3 2
C 1.41058662 +1 126.8924977 +1 -179.9846438 +1 4 3 5
N 1.15826329 +1 154.4541990 +1 179.9972210 +1 6 3 4
H 1.10066777 +1 111.0444527 +1 -120.8403940 +1 1 2 3
H 1.10065709 +1 111.0389754 +1 -118.3070467 +1 1 2 8
H 1.10529882 +1 111.4913577 +1 -120.7702642 +1 2 1 3
H 1.10514913 +1 111.5340905 +1 -118.3902033 +1 2 1 10
H 1.07730675 +1 120.7922490 +1 179.9925013 +1 3 2 4
H 1.10458658 +1 111.5184977 +1 120.6853092 +1 5 4 3
H 1.10459661 +1 111.5036089 +1 118.7068372 +1 5 4 13