PM7 Accuracy

1-hexene    189 1-Hexene

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    #  Species Formula
   179 1,4-CyclohexadieneC6H8
   180 1,2-DimethylcyclobuteneC6H10
   181 1,5-HexadieneC6H10
   182 1-Methyl cyclopenteneC6H10
   183 3-Methyl cyclopenteneC6H10
   184 4-Methyl cyclopenteneC6H10
   185 BicyclopropylC6H10
   186 Cyclohexene (Geo)C6H10
   187 CyclohexeneC6H10
   188 Cyclohexyl, cationC6H11
   189 1-Hexene C6H12
   190 2,3-Dimethyl-1-buteneC6H12
   191 2,3-Dimethyl-2-buteneC6H12
   192 (Z)-3-Methyl-2-penteneC6H12
   193 4-Methyl-1-penteneC6H12
   194 Cyclohexane (Geo)C6H12
   195 CyclohexaneC6H12
   196 2,2-Dimethyl butaneC6H14
   197 2,3-Dimethyl butaneC6H14
   198 2-Methyl pentaneC6H14
   199 3-Methyl pentaneC6H14


DHf: -10.1 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
1-Hexene
 H=-10.06 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52891585  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53412372  1  110.8937711  1    0.0000000  0     2     1     0
  C     1.53458004  1  110.8169425  1 -179.9689119  1     3     2     1
  C     1.49525463  1  112.0390015  1 -179.9249910  1     4     3     2
  C     1.33326572  1  122.5933021  1  179.8320327  1     5     4     3
  H     1.09566272  1  111.4847885  1   60.1753110  1     1     2     3
  H     1.09567844  1  111.4933868  1 -120.1761496  1     1     2     7
  H     1.09563065  1  111.1989382  1 -119.9129275  1     1     2     8
  H     1.10651751  1  109.8790459  1 -121.9982013  1     2     1     3
  H     1.10655561  1  109.8872542  1 -116.0607298  1     2     1    10
  H     1.10626702  1  109.8771668  1  121.9569246  1     3     2     4
  H     1.10630743  1  109.8817945  1  116.1507599  1     3     2    12
  H     1.11062371  1  109.7335331  1 -122.4259196  1     4     3     5
  H     1.11049447  1  109.7661902  1 -115.1222965  1     4     3    14
  H     1.08915037  1  115.6864583  1  179.9860059  1     5     4     6
  H     1.07739505  1  123.9432045  1   -0.0159288  1     6     5     4
  H     1.07774116  1  123.4383758  1 -179.9987438  1     6     5    17