PM7 Accuracy

n-octylamine    544 n-Octylamine

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    #  Species Formula
   534 5-Ethyl-2-methyl-pyridineC8H11N
   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-Octylamine C8H19N
   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-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


DHf: -41.5 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
n-Octylamine
 H=-41.46 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52911799  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53481167  1  110.8446959  1    0.0000000  0     2     1     0
  C     1.53409954  1  110.6609570  1  179.9518423  1     3     2     1
  C     1.53431123  1  110.6415650  1  179.9838837  1     4     3     2
  C     1.53453544  1  110.5727264  1  179.9242902  1     5     4     3
  C     1.53195823  1  110.4976907  1  179.8223622  1     6     5     4
  C     1.53870439  1  110.3911325  1  179.5466850  1     7     6     5
  N     1.48241057  1  109.0164064  1  175.3985130  1     8     7     6
  H     1.09556562  1  111.4203757  1  -59.9794451  1     1     2     3
  H     1.09556674  1  111.4107012  1  120.1211401  1     1     2    10
  H     1.09544608  1  111.2271312  1  119.9301917  1     1     2    11
  H     1.10606672  1  109.9839647  1  121.9468136  1     2     1     3
  H     1.10621655  1  109.9542711  1  116.1908077  1     2     1    13
  H     1.10561057  1  109.9923205  1  121.9330024  1     3     2     4
  H     1.10570407  1  109.9818385  1  116.1987314  1     3     2    15
  H     1.10568178  1  110.0337475  1  121.8979699  1     4     3     5
  H     1.10585599  1  110.0049753  1  116.3138187  1     4     3    17
  H     1.10594529  1  110.0614296  1  121.8196857  1     5     4     6
  H     1.10579578  1  110.0445344  1  116.3508096  1     5     4    19
  H     1.10578003  1  109.9846961  1  122.0217281  1     6     5     7
  H     1.10639423  1  109.8975021  1  116.3115303  1     6     5    21
  H     1.10839052  1  110.5301864  1  121.0795724  1     7     6     8
  H     1.10475156  1  110.4912792  1  116.5947719  1     7     6    23
  H     1.11005827  1  110.3047790  1  124.4439218  1     8     7     9
  H     1.11293293  1  109.8865565  1  117.9610419  1     8     7    25
  H     1.00604652  1  111.8230818  1   57.8888463  1     9     8     7
  H     1.00601343  1  111.6745502  1  122.2174730  1     9     8    27