PM7 Accuracy

2,2-dimethyl hexane    253 2,2-Dimethyl hexane

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    #  Species Formula
   243 3-OctyneC8H14
   244 4-OctyneC8H14
   245 Bicyclo(2.2.2)-octaneC8H14
   246 Bicyclo-2,2,2-octaneC8H14
   247 1-OcteneC8H16
   248 EthylcyclohexaneC8H16
   249 2,2,3,3-Tetramethyl butaneC8H18
   250 2,2,3,3-TetramethylbutaneC8H18
   251 2,2,3-Trimethyl pentaneC8H18
   252 2,2,4-Trimethyl pentaneC8H18
   253 2,2-Dimethyl hexane C8H18
   254 2,3,3-Trimethyl pentaneC8H18
   255 2,3,4-Trimethyl pentaneC8H18
   256 2,3-Dimethyl hexaneC8H18
   257 2,4-Dimethyl hexaneC8H18
   258 2,5-Dimethyl hexaneC8H18
   259 2-Methyl heptaneC8H18
   260 3,3-Dimethyl hexaneC8H18
   261 3,4-Dimethyl hexaneC8H18
   262 3-Ethyl hexaneC8H18
   263 3-Ethyl-2-methyl pentaneC8H18


DHf: -53.7 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
2,2-Dimethyl hexane
 HR=NIST H=-53.71
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52904186  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53449115  1  110.9285953  1    0.0000000  0     2     1     0
  C     1.53256727  1  110.5698358  1 -179.9393669  1     3     2     1
  C     1.54559187  1  113.9078686  1 -179.9165823  1     4     3     2
  C     1.53629922  1  110.7720609  1  -60.8913983  1     5     4     3
  C     1.53625442  1  110.7657417  1  121.7897517  1     5     4     6
  C     1.54117431  1  107.9924904  1  119.0704436  1     5     4     7
  H     1.09562488  1  111.4656048  1  -59.9922907  1     1     2     3
  H     1.09562496  1  111.4546019  1  120.1291708  1     1     2     9
  H     1.09553746  1  111.1870939  1  119.9248922  1     1     2    10
  H     1.10647692  1  109.8960218  1  122.0107949  1     2     1     3
  H     1.10650417  1  109.8833282  1  116.0635546  1     2     1    12
  H     1.10578262  1  109.7270408  1  122.0219769  1     3     2     4
  H     1.10576346  1  109.7428178  1  115.9998908  1     3     2    14
  H     1.10681316  1  109.3829967  1  122.3230872  1     4     3     5
  H     1.10686779  1  109.3584598  1  115.3862797  1     4     3    16
  H     1.09485513  1  111.3091163  1  -54.9707007  1     6     5     4
  H     1.09493807  1  111.4982085  1  120.1672311  1     6     5    18
  H     1.09500602  1  111.2381745  1  119.8086715  1     6     5    19
  H     1.09493660  1  111.5026515  1  -65.4046028  1     7     5     4
  H     1.09482307  1  111.3086438  1  120.1235715  1     7     5    21
  H     1.09503652  1  111.2228029  1  120.0822140  1     7     5    22
  H     1.09451495  1  111.3978924  1  -60.0678035  1     8     5     4
  H     1.09454229  1  111.3826366  1  120.3473409  1     8     5    24
  H     1.09491329  1  111.1797884  1  119.8039077  1     8     5    25