PM7 Accuracy

a-benzoquinoline    577 a-Benzoquinoline

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
   567 2,7-Dimethyl quinolineC11H11N
   568 1-Adamantyl cyanideC11H15N
   569 1-Adamantyl isocyanideC11H15N
   570 2-Methyl-6-t-butylanilineC11H17N
   571 n-UndecanenitrileC11H21N
   572 CarbazoleC12H9N
   573 2-BiphenylamineC12H11N
   574 BiphenylamineC12H11N
   575 2-n-Butyl-2-methylhexanenitrileC12H23N
   576 6,7-BenzoquinolineC13H9N
   577 a-Benzoquinoline C13H9N
   578 AcridineC13H9N
   579 Benzo[f]quinolineC13H9N
   580 PhenanthridineC13H9N
   581 N-MethylcarbazoleC13H11N
   582 1,2,3,4-Tetrahydro-N-methylcarbazoleC13H15N
   583 9-Ethyl-9H-carbazoleC14H13N
   584 TetradecanenitrileC14H27N
   585 DioctylamineC16H35N
   586 TriphenylamineC18H15N
   587 TrioctylamineC24H51N


DHf: 59.8 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
a-Benzoquinoline
 H=59.85 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.37953530  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.40729408  1  120.1543070  1    0.0000000  0     2     1     0
  C     1.37960147  1  120.3063846  1    0.0209714  1     3     2     1
  C     1.41190307  1  120.3197194  1   -0.0053118  1     4     3     2
  C     1.40704208  1  119.2950497  1   -0.0053477  1     5     4     3
  C     1.44961016  1  118.7798659  1 -179.9732370  1     6     5     4
  C     1.41415315  1  119.8730016  1   -0.0220558  1     7     6     5
  C     1.43445153  1  119.5740387  1   -0.0023329  1     8     7     6
  C     1.35663549  1  120.6633803  1    0.0052244  1     9     8     7
  C     1.41166836  1  118.3096218  1  179.9978111  1     8     7     9
  C     1.37815689  1  119.5375084  1   -0.0045265  1    11     8     7
  C     1.41622213  1  118.5420060  1    0.0065555  1    12    11     8
  N     1.32924838  1  123.0338976  1    0.0038008  1    13    12    11
  H     1.09410670  1  120.9781854  1  179.9857387  1     1     2     3
  H     1.08814627  1  120.3804708  1 -179.9914036  1     2     1     3
  H     1.08863317  1  119.2991041  1  179.9916841  1     3     2     4
  H     1.08812549  1  120.5065922  1  179.9993967  1     4     3     5
  H     1.08967655  1  117.9595348  1  179.9967913  1     9     8    10
  H     1.09000000  1  121.1700865  1  179.9940548  1    10     9     8
  H     1.08976111  1  119.4670453  1 -179.9975528  1    11     8    12
  H     1.08543578  1  121.6128701  1 -179.9999954  1    12    11    13
  H     1.09718588  1  120.9058113  1 -179.9996292  1    13    12    14