PM7 Accuracy

   549 (1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile

(Previous)     (Back)     (Next)
     

    #  Species Formula
   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-carbonitrileC9H11N
   549 (1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile C9H11N
   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
   559 4-Methyl-quinolineC10H9N



DHf: 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.

  

(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                     0.0000
  C     1.56774476  1    0.0000000  0    0.0000000  0     1     0     0   0.0000
  C     1.55382381  1  109.3536056  1    0.0000000  0     2     1     0   0.0000
  C     1.55260193  1  109.4791476  1    3.2236740  1     3     2     1   0.0000
  C     1.55346944  1  108.0361259  1  -62.6983484  1     4     3     2   0.0000
  C     1.54440348  1  109.6120541  1   60.6637767  1     5     4     3   0.0000
  C     1.51658397  1  106.2048291  1  -57.9243696  1     1     2     3   0.0000
  C     1.34184590  1  114.2693629  1   58.7527007  1     7     1     2   0.0000
  H     1.10693656  1  110.4090937  1 -122.2968630  1     1     2     7   0.0000
  H     1.12166944  1  108.1328340  1  118.6372306  1     2     1     3   0.0000
  C     1.46106660  1  110.7612183  1  118.3635447  1     2     1    10   0.0000
  H     1.10293157  1  109.9248483  1  121.0005398  1     3     2     4   0.0000
  H     1.10398592  1  111.2954491  1  117.4578022  1     3     2    12   0.0000
  H     1.10714420  1  110.3853030  1 -121.1349604  1     4     3     5   0.0000
  H     1.10310964  1  109.6959525  1  121.4319946  1     5     4     6   0.0000
  H     1.10261950  1  110.0494838  1  116.7286875  1     5     4    15   0.0000
  H     1.10346268  1  110.4586496  1  121.5546941  1     6     5     4   0.0000
  H     1.10352787  1  110.6735627  1  117.2942946  1     6     5    17   0.0000
  H     1.07685165  1  119.3110274  1  179.5847843  1     7     1     8   0.0000
  H     1.07720232  1  126.2233144  1  179.7345144  1     8     7     1   0.0000
  N     1.15537934  1  144.1345332  1  179.7312669  1    11     1     2   0.0000