Accuracy

n-heptanenitrile    528 n-Heptanenitrile

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    #  Species Formula
   518 2,6-DimethylpyridineC7H9N
   519 2-CyclohexenecarbonitrileC7H9N
   520 BenzylamineC7H9N
   521 m-ToluidineC7H9N
   522 N-MethylanilineC7H9N
   523 o-ToluidineC7H9N
   524 p-ToluidineC7H9N
   525 CyanocyclohexaneC7H11N
   526 CyclohexanecarbonitrileC7H11N
   527 Hexahydro-1H-pyrrolizineC7H13N
   528 n-Heptanenitrile C7H13N
   529 IsopropylbutylamineC7H17N
   530 1-NorbornylcyanideC8H11N
   531 1-NorbornylisocyanideC8H11N
   532 5-Ethyl-2-methyl-pyridineC8H11N
   533 N,N-Dimethyl anilineC8H11N
   534 N-Ethyl anilineC8H11N
   535 3-Azabicyclo[3.2.2]nonaneC8H15N
   536 n-Heptyl cyanideC8H15N
   537 N-(2-Methylpropylidene)-butylamineC8H17N
   538 2-Methyl-N-(2-methylpropyl)-1-propanamineC8H19N


ΔHf: -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