PM7 Accuracy

n-heptyl cyanide    538 n-Heptyl cyanide

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    #  Species Formula
   528 CyclohexanecarbonitrileC7H11N
   529 Hexahydro-1H-pyrrolizineC7H13N
   530 n-HeptanenitrileC7H13N
   531 IsopropylbutylamineC7H17N
   532 1-NorbornylcyanideC8H11N
   533 1-NorbornylisocyanideC8H11N
   534 5-Ethyl-2-methyl-pyridineC8H11N
   535 N,N-Dimethyl anilineC8H11N
   536 N-Ethyl anilineC8H11N
   537 3-Azabicyclo[3.2.2]nonaneC8H15N
   538 n-Heptyl cyanide C8H15N
   539 N-(2-Methylpropylidene)-butylamineC8H17N
   540 2-Methyl-N-(2-methylpropyl)-1-propanamineC8H19N
   541 Di-sec-butylamineC8H19N
   542 DibutylamineC8H19N
   543 N-(2-Methylpropyl)-1-butanamineC8H19N
   544 n-OctylamineC8H19N
   545 IsoquinolineC9H7N
   546 QuinolineC9H7N
   547 2,6-DimethylbenzonitrileC9H9N
   548 (1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrileC9H11N


DHf: -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