PM7 Accuracy

1-octene    247 1-Octene

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    #  Species Formula
   237 1-OctyneC8H14
   238 2,5-Dimethyl 2,4-hexadieneC8H14
   239 2-OctyneC8H14
   240 3,4-Dimethyl-(E,E)-2,4-hexadieneC8H14
   241 3,4-Dimethyl-(E,Z)-2,4-hexadieneC8H14
   242 3,4-Dimethyl-(Z,Z)-2,4-hexadieneC8H14
   243 3-OctyneC8H14
   244 4-OctyneC8H14
   245 Bicyclo(2.2.2)-octaneC8H14
   246 Bicyclo-2,2,2-octaneC8H14
   247 1-Octene C8H16
   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 hexaneC8H18
   254 2,3,3-Trimethyl pentaneC8H18
   255 2,3,4-Trimethyl pentaneC8H18
   256 2,3-Dimethyl hexaneC8H18
   257 2,4-Dimethyl hexaneC8H18


DHf: -19.8 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-Octene
 H=-19.82 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52900140  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53428808  1  110.9380100  1    0.0000000  0     2     1     0
  C     1.53374297  1  110.7667449  1 -179.9896014  1     3     2     1
  C     1.53371446  1  110.6730130  1 -179.9310772  1     4     3     2
  C     1.53482184  1  110.7138804  1 -179.9903732  1     5     4     3
  C     1.49524790  1  112.0183266  1 -179.9208591  1     6     5     4
  C     1.33307490  1  122.5942205  1 -179.9579216  1     7     6     5
  H     1.09558707  1  111.4600556  1   60.1686166  1     1     2     3
  H     1.09560485  1  111.4679383  1 -120.1441759  1     1     2     9
  H     1.09558202  1  111.2076007  1 -119.9295394  1     1     2    10
  H     1.10639432  1  109.9086109  1  122.0178571  1     2     1     3
  H     1.10643229  1  109.8973642  1  116.0573913  1     2     1    12
  H     1.10597554  1  109.9046690  1 -122.0313359  1     3     2     4
  H     1.10602439  1  109.8922751  1 -116.0408899  1     3     2    14
  H     1.10609440  1  109.9593283  1  121.9481958  1     4     3     5
  H     1.10613251  1  109.9462508  1  116.1929568  1     4     3    16
  H     1.10633271  1  109.9471689  1 -121.8994647  1     5     4     6
  H     1.10636421  1  109.9394756  1 -116.3042269  1     5     4    18
  H     1.11061056  1  109.7388270  1  122.4640172  1     6     5     7
  H     1.11050497  1  109.7484580  1  115.1103078  1     6     5    20
  H     1.08913476  1  115.7041229  1 -179.9985349  1     7     6     8
  H     1.07735443  1  123.9492488  1    0.0009054  1     8     7     6
  H     1.07769714  1  123.4539432  1  179.9985933  1     8     7    23