PM7 Accuracy

n-heptanenitrile    530 n-Heptanenitrile

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    #  Species Formula
   520 2,6-DimethylpyridineC7H9N
   521 2-CyclohexenecarbonitrileC7H9N
   522 BenzylamineC7H9N
   523 m-ToluidineC7H9N
   524 N-MethylanilineC7H9N
   525 o-ToluidineC7H9N
   526 p-ToluidineC7H9N
   527 CyanocyclohexaneC7H11N
   528 CyclohexanecarbonitrileC7H11N
   529 Hexahydro-1H-pyrrolizineC7H13N
   530 n-Heptanenitrile C7H13N
   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 cyanideC8H15N
   539 N-(2-Methylpropylidene)-butylamineC8H17N
   540 2-Methyl-N-(2-methylpropyl)-1-propanamineC8H19N


DHf: -7.4 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
n-Heptanenitrile
 H=-7.4 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52850272  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53457346  1  110.9306527  1    0.0000000  0     2     1     0
  C     1.53404125  1  110.7192743  1  179.9358180  1     3     2     1
  C     1.53248593  1  110.5367542  1 -179.9008991  1     4     3     2
  C     1.53847232  1  110.4776028  1  179.9777870  1     5     4     3
  C     1.44450833  1  110.6108070  1 -179.8166995  1     6     5     4
  N     1.15656055  1  144.2024781  1 -179.9841676  1     7     5     6
  H     1.09577540  1  111.5131554  1  -60.0334414  1     1     2     3
  H     1.09577237  1  111.5019728  1  120.2038161  1     1     2     9
  H     1.09580266  1  111.2062318  1  119.8864736  1     1     2    10
  H     1.10645778  1  109.8852869  1  122.0111972  1     2     1     3
  H     1.10649823  1  109.8780901  1  116.0635416  1     2     1    12
  H     1.10624920  1  109.8684007  1 -122.0341343  1     3     2     4
  H     1.10630616  1  109.8552827  1 -116.0204285  1     3     2    14
  H     1.10655372  1  109.8301783  1  121.9763570  1     4     3     5
  H     1.10658526  1  109.8226477  1  116.1153216  1     4     3    16
  H     1.10758193  1  110.1511519  1 -121.8970044  1     5     4     6
  H     1.10762455  1  110.1490529  1 -116.2751787  1     5     4    18
  H     1.11647896  1  109.9772168  1  122.2407305  1     6     5     7
  H     1.11628562  1  110.0193751  1  115.5502138  1     6     5    20