Accuracy

n-heptyl cyanide    536 n-Heptyl cyanide

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    #  Species Formula
   526 CyclohexanecarbonitrileC7H11N
   527 Hexahydro-1H-pyrrolizineC7H13N
   528 n-HeptanenitrileC7H13N
   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 cyanide C8H15N
   537 N-(2-Methylpropylidene)-butylamineC8H17N
   538 2-Methyl-N-(2-methylpropyl)-1-propanamineC8H19N
   539 Di-sec-butylamineC8H19N
   540 DibutylamineC8H19N
   541 N-(2-Methylpropyl)-1-butanamineC8H19N
   542 n-OctylamineC8H19N
   543 IsoquinolineC9H7N
   544 QuinolineC9H7N
   545 2,6-DimethylbenzonitrileC9H9N
   546 (1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrileC9H11N


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