Accuracy

(1a,2b,4a)-bicyclo(2.2.2)oct-5-ene-2-carbonitrile    547 (1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile

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    #  Species Formula
   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
   547 (1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile C9H11N
   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
   557 4-Methyl-quinolineC10H9N


ΔHf: 36.6 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,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile
 H=36.6 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.56296304 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.55156495 +1  109.3457069 +1    0.0000000 +0     2     1     0
  C     1.54835104 +1  109.4140644 +1    3.0104868 +1     3     2     1
  C     1.54951336 +1  108.0030371 +1  -62.6752133 +1     4     3     2
  C     1.54255821 +1  109.5740709 +1   60.8518612 +1     5     4     3
  C     1.50597953 +1  106.3278815 +1  -57.6639767 +1     1     2     3
  C     1.34026572 +1  114.3125723 +1   58.6502630 +1     7     1     2
  H     1.10789759 +1  110.3431657 +1 -122.5436690 +1     1     2     7
  H     1.12356823 +1  107.9490832 +1  118.5780546 +1     2     1     3
  C     1.44744461 +1  110.3330061 +1  119.3694450 +1     2     1    10
  H     1.10369656 +1  110.1313436 +1  121.0139453 +1     3     2     4
  H     1.10443822 +1  111.2975656 +1  117.4490054 +1     3     2    12
  H     1.10809083 +1  110.3541997 +1 -120.9235697 +1     4     3     5
  H     1.10363521 +1  109.6934843 +1  121.4626963 +1     5     4     6
  H     1.10303128 +1  110.0585106 +1  116.5626993 +1     5     4    15
  H     1.10411771 +1  110.5037221 +1  121.4766023 +1     6     5     4
  H     1.10403495 +1  110.7414422 +1  117.2028200 +1     6     5    17
  H     1.07600654 +1  119.2799471 +1  179.6199134 +1     7     1     8
  H     1.07630525 +1  126.2116507 +1  179.7848283 +1     8     7     1
  N     1.15666584 +1  143.8626212 +1  179.9967007 +1    11     1     2