Accuracy

(1a,2a,4a)-bicyclo(2.2.2)oct-5-ene-2-carbonitrile    546 (1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile

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    #  Species Formula
   536 n-Heptyl cyanideC8H15N
   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-carbonitrile C9H11N
   547 (1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrileC9H11N
   548 1,2,3,4-TetrahydroquinolineC9H11N
   549 5,6,7,8-TetrahydroquinolineC9H11N
   550 N,N-Dimethyl m-toluidineC9H13N
   551 N,N-Dimethyl p-toluidineC9H13N
   552 N-Ethyl m-toluidineC9H13N
   553 cis-3,7a-H-cis-5,8-H-3,5-DimethylpyrrolizidineC9H17N
   554 Decahydro trans-quinolineC9H17N
   555 2,2,6,6-Tetramethyl piperidineC9H19N
   556 2-Methyl-quinolineC10H9N


ΔHf: 36.2 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
(1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile
 H=36.2 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.56286458 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.55132487 +1  109.4208580 +1    0.0000000 +0     2     1     0
  C     1.54877253 +1  109.3245226 +1   -3.2520581 +1     3     2     1
  C     1.54970728 +1  108.2243461 +1  -58.6752255 +1     4     3     2
  C     1.54313542 +1  109.7646588 +1   61.8314897 +1     5     4     3
  C     1.50524924 +1  108.3543967 +1  -52.4691757 +1     1     2     3
  C     1.33995021 +1  114.4536574 +1   57.4592307 +1     7     1     2
  H     1.10785902 +1  110.3660176 +1 -123.6957731 +1     1     2     7
  H     1.12234863 +1  108.2889078 +1 -118.9084967 +1     2     1     3
  C     1.44828669 +1  109.8965028 +1 -119.3360852 +1     2     1    10
  H     1.10537071 +1  111.1232205 +1  121.0624423 +1     3     2     4
  H     1.10264507 +1  110.3946548 +1  117.4943626 +1     3     2    12
  H     1.10808800 +1  110.3756330 +1 -121.0254738 +1     4     3     5
  H     1.10367636 +1  109.5781438 +1  121.4199064 +1     5     4     6
  H     1.10244848 +1  110.0093313 +1  116.4194925 +1     5     4    15
  H     1.10454129 +1  110.4272581 +1  119.3034134 +1     6     5     4
  H     1.10230000 +1  110.9056399 +1  117.2974453 +1     6     5    17
  H     1.07673641 +1  119.2057795 +1  179.8534093 +1     7     1     8
  H     1.07645068 +1  126.2447700 +1  179.7447495 +1     8     7     1
  N     1.15669795 +1  143.5770971 +1 -179.8186204 +1    11     1     2