PM7 Accuracy

3-methyl hexane    226 3-Methyl hexane

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    #  Species Formula
   216 1-HepteneC7H14
   217 Ethyl cyclopentaneC7H14
   218 Methyl-cyclohexaneC7H14
   219 2,2,3-Trimethyl butaneC7H16
   220 2,2-Dimethyl pentaneC7H16
   221 2,3-Dimethyl pentaneC7H16
   222 2,4-Dimethyl pentaneC7H16
   223 2-Methyl hexaneC7H16
   224 3,3-Dimethyl pentaneC7H16
   225 3-Ethyl pentaneC7H16
   226 3-Methyl hexane C7H16
   227 n-HeptaneC7H16
   228 CubaneC8H8
   229 CyclooctatetraeneC8H8
   230 StyreneC8H8
   231 EthylbenzeneC8H10
   232 m-XyleneC8H10
   233 o-XyleneC8H10
   234 p-XyleneC8H10
   235 1,5-CyclooctadieneC8H12
   236 4-Vinyl cyclohexeneC8H12


DHf: -46.0 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
3-Methyl hexane
 HR=NIST H=-45.96
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52956013  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53418993  1  110.8156331  1    0.0000000  0     2     1     0
  C     1.54156627  1  111.7511786  1 -178.0437455  1     3     2     1
  C     1.54255686  1  109.4365805  1  165.4701895  1     4     3     2
  C     1.52869004  1  111.8933377  1 -165.6921626  1     5     4     3
  C     1.53315500  1  110.6070604  1  122.0577220  1     4     3     5
  H     1.09553329  1  111.4045478  1  -59.3865170  1     1     2     3
  H     1.09549290  1  111.4456873  1  120.1107044  1     1     2     8
  H     1.09540168  1  111.1862913  1  119.9548727  1     1     2     9
  H     1.10615107  1  109.8238080  1  122.0843838  1     2     1     3
  H     1.10629534  1  109.9236969  1  116.0299733  1     2     1    11
  H     1.10644880  1  109.2242725  1  121.8252729  1     3     2     4
  H     1.10515688  1  110.0576504  1  115.6353283  1     3     2    13
  H     1.11613655  1  108.6138066  1  119.5333797  1     4     3     7
  H     1.10702638  1  109.6755074  1  121.4968321  1     5     4     6
  H     1.10549786  1  109.8280426  1  115.8072498  1     5     4    16
  H     1.09554612  1  111.5532014  1  -62.9861687  1     6     5     4
  H     1.09545433  1  111.4680726  1  120.2346401  1     6     5    18
  H     1.09560845  1  111.1088115  1  119.9548659  1     6     5    19
  H     1.09531465  1  111.2420119  1  178.7629167  1     7     4     3
  H     1.09489752  1  111.5067542  1  120.1516520  1     7     4    21
  H     1.09512425  1  111.3678142  1  120.1403817  1     7     4    22