PM7 Accuracy

isoquinoline    545 Isoquinoline

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    #  Species Formula
   535 N,N-Dimethyl anilineC8H11N
   536 N-Ethyl anilineC8H11N
   537 3-Azabicyclo[3.2.2]nonaneC8H15N
   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 Isoquinoline C9H7N
   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-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


DHf: 48.9 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
Isoquinoline
 H=48.903 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.37135341  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.41833862  1  120.5953984  1    0.0000000  0     2     1     0
  C     1.37171590  1  120.3527475  1    0.0090682  1     3     2     1
  C     1.41805197  1  119.9814034  1   -0.0026990  1     4     3     2
  C     1.42163559  1  120.1015151  1   -0.0007955  1     1     2     3
  C     1.42150809  1  122.4008828  1  179.9858208  1     6     1     2
  C     1.37631378  1  119.0673617  1  179.9948510  1     7     6     1
  N     1.37259591  1  122.8078447  1   -0.0084161  1     8     7     6
  C     1.43179001  1  122.4142188  1 -179.9924896  1     5     4     3
  H     1.08863311  1  121.0886093  1 -179.9972757  1     1     2     3
  H     1.09000170  1  120.6863809  1 -179.9938960  1     2     1     6
  H     1.08900337  1  118.8161102  1 -179.9992375  1     3     2     1
  H     1.08939650  1  121.0469300  1  179.9967725  1     4     3     2
  H     1.08615227  1  119.5519401  1    0.0042022  1     7     6     1
  H     1.09557127  1  122.8127454  1  179.9961224  1     8     7     6
  H     1.09750172  1  120.1494151  1   -0.0109226  1    10     5     4