PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
n-heptyl cyanide
538 n-Heptyl cyanide
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ΔHf: -12.1 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
n-Heptyl cyanide
H=-12.1 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52864534 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.53446535 +1 110.9369340 +1 0.0000000 +0 2 1 0
C 1.53374898 +1 110.7802474 +1 179.9078615 +1 3 2 1
C 1.53420792 +1 110.6747617 +1 179.9626419 +1 4 3 2
C 1.53241797 +1 110.4885111 +1 179.9256803 +1 5 4 3
C 1.53849728 +1 110.5025861 +1 179.9969837 +1 6 5 4
C 1.44437465 +1 110.5785123 +1 179.9455269 +1 7 6 5
N 1.15658063 +1 144.1482620 +1 179.9862169 +1 8 6 7
H 1.09562895 +1 111.4997541 +1 -60.0246108 +1 1 2 3
H 1.09562732 +1 111.4883049 +1 120.2038210 +1 1 2 10
H 1.09583673 +1 111.1873395 +1 119.8858866 +1 1 2 11
H 1.10651800 +1 109.9106348 +1 121.9988020 +1 2 1 3
H 1.10656640 +1 109.9016876 +1 116.0892410 +1 2 1 13
H 1.10589884 +1 109.8895282 +1 -122.0254511 +1 3 2 4
H 1.10596026 +1 109.8716318 +1 -116.0352683 +1 3 2 15
H 1.10637213 +1 109.9250476 +1 121.9621839 +1 4 3 5
H 1.10643220 +1 109.9133650 +1 116.1588517 +1 4 3 17
H 1.10652398 +1 109.8298888 +1 -121.9823466 +1 5 4 6
H 1.10658271 +1 109.8164343 +1 -116.1101405 +1 5 4 19
H 1.10761399 +1 110.1517298 +1 121.9007891 +1 6 5 7
H 1.10767441 +1 110.1406756 +1 116.2651359 +1 6 5 21
H 1.11650379 +1 109.9827046 +1 -122.2403470 +1 7 6 8
H 1.11632625 +1 110.0235454 +1 -115.5470038 +1 7 6 23