Accuracy

isoquinoline    543 Isoquinoline

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    #  Species Formula
   533 N,N-Dimethyl anilineC8H11N
   534 N-Ethyl anilineC8H11N
   535 3-Azabicyclo[3.2.2]nonaneC8H15N
   536 n-Heptyl cyanideC8H15N
   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 Isoquinoline C9H7N
   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-carbonitrileC9H11N
   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


ΔHf: 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