PM7 Accuracy

1-octyne    237 1-Octyne

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    #  Species Formula
   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
   237 1-Octyne C8H14
   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-OcteneC8H16


DHf: 19.3 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-Octyne
 H=19.29 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52888633  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53448395  1  110.9330077  1    0.0000000  0     2     1     0
  C     1.53398856  1  110.7247052  1  179.9348034  1     3     2     1
  C     1.53245956  1  110.5904074  1 -179.9406659  1     4     3     2
  C     1.54078012  1  110.6146369  1  179.9601814  1     5     4     3
  C     1.43431510  1  110.7751343  1 -179.8667938  1     6     5     4
  C     1.21050644  1  144.2272021  1 -179.9821477  1     7     5     6
  H     1.09565267  1  111.4769417  1  -60.0012447  1     1     2     3
  H     1.09565270  1  111.4656763  1  120.1559130  1     1     2     9
  H     1.09559087  1  111.2165342  1  119.9141480  1     1     2    10
  H     1.10636298  1  109.9008593  1  122.0091956  1     2     1     3
  H     1.10640376  1  109.8934910  1  116.0602803  1     2     1    12
  H     1.10606974  1  109.9101073  1 -122.0216124  1     3     2     4
  H     1.10611768  1  109.8969971  1 -116.0423722  1     3     2    14
  H     1.10626357  1  109.9078449  1  121.9528172  1     4     3     5
  H     1.10628816  1  109.9006285  1  116.1814259  1     4     3    16
  H     1.10656622  1  110.2802394  1 -121.8121531  1     5     4     6
  H     1.10657689  1  110.2758410  1 -116.4658590  1     5     4    18
  H     1.11586114  1  109.7192722  1  122.4243750  1     6     5     7
  H     1.11552406  1  109.7748400  1  115.1660696  1     6     5    20
  H     1.02628958  1  179.9963581  1   56.1419238  1     8     7    20