PM7 Accuracy

   548 (1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile

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    #  Species Formula
   538 n-Heptyl cyanideC8H15N
   539 N-(2-Methylpropylidene)-butylamineC8H17N
   540 2-Methyl-N-(2-methylpropyl)-1-propanamineC8H19N
   541 Di-sec-butylamineC8H19N
   542 DibutylamineC8H19N
   543 N-(2-Methylpropyl)-1-butanamineC8H19N
   544 n-OctylamineC8H19N
   545 IsoquinolineC9H7N
   546 QuinolineC9H7N
   547 2,6-DimethylbenzonitrileC9H9N
   548 (1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile C9H11N
   549 (1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrileC9H11N
   550 1,2,3,4-TetrahydroquinolineC9H11N
   551 5,6,7,8-TetrahydroquinolineC9H11N
   552 N,N-Dimethyl m-toluidineC9H13N
   553 N,N-Dimethyl p-toluidineC9H13N
   554 N-Ethyl m-toluidineC9H13N
   555 cis-3,7a-H-cis-5,8-H-3,5-DimethylpyrrolizidineC9H17N
   556 Decahydro trans-quinolineC9H17N
   557 2,2,6,6-Tetramethyl piperidineC9H19N
   558 2-Methyl-quinolineC10H9N



DHf: 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.

  

(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                     0.0000
  C     1.56750662  1    0.0000000  0    0.0000000  0     1     0     0   0.0000
  C     1.55344630  1  109.4539901  1    0.0000000  0     2     1     0   0.0000
  C     1.55290515  1  109.3843515  1   -3.5313447  1     3     2     1   0.0000
  C     1.55328927  1  108.3820664  1  -58.3421162  1     4     3     2   0.0000
  C     1.54479764  1  109.7955434  1   61.5862019  1     5     4     3   0.0000
  C     1.51580608  1  108.2571861  1  -52.4143939  1     1     2     3   0.0000
  C     1.34168431  1  114.3994126  1   57.6362172  1     7     1     2   0.0000
  H     1.10692602  1  110.4847926  1 -123.4591162  1     1     2     7   0.0000
  H     1.12084834  1  108.4139252  1 -119.0117485  1     2     1     3   0.0000
  C     1.46194428  1  110.3448306  1 -118.2762794  1     2     1    10   0.0000
  H     1.10485109  1  111.1525564  1  121.0941864  1     3     2     4   0.0000
  H     1.10207470  1  110.1476990  1  117.4998015  1     3     2    12   0.0000
  H     1.10714996  1  110.4387783  1 -121.3701467  1     4     3     5   0.0000
  H     1.10341288  1  109.5452796  1  121.3496056  1     5     4     6   0.0000
  H     1.10214935  1  110.0024663  1  116.5790767  1     5     4    15   0.0000
  H     1.10405233  1  110.3792946  1  119.2169031  1     6     5     4   0.0000
  H     1.10191563  1  110.8436446  1  117.4620272  1     6     5    17   0.0000
  H     1.07743288  1  119.2053580  1  179.8427522  1     7     1     8   0.0000
  H     1.07704717  1  126.2589106  1  179.7182212  1     8     7     1   0.0000
  N     1.15518512  1  144.0124504  1 -179.4713480  1    11     1     2   0.0000