PM7 Accuracy

2-octyne    239 2-Octyne

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    #  Species Formula
   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-OctyneC8H14
   238 2,5-Dimethyl 2,4-hexadieneC8H14
   239 2-Octyne C8H14
   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
   248 EthylcyclohexaneC8H16
   249 2,2,3,3-Tetramethyl butaneC8H18


DHf: 15.2 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-Octyne
 H=15.24 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.42866218  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.21190096  1  179.0000000  0    0.0000000  0     2     1     0
  C     1.43325777  1  179.0000000  0   10.6901514  1     3     2     1
  C     1.54081855  1  110.8877401  1  177.5750820  1     4     3     1
  C     1.53243379  1  110.6992109  1 -179.9116485  1     5     4     3
  C     1.53477715  1  110.6184243  1  179.8302890  1     6     5     4
  C     1.52843804  1  110.8923394  1  179.9935370  1     7     6     5
  H     1.10562564  1  111.9453569  1  -80.0855679  1     1     2     5
  H     1.10566390  1  111.9702293  1  120.0292757  1     1     2     9
  H     1.10568471  1  111.8334132  1  119.9691513  1     1     2    10
  H     1.10601856  1  110.1583671  1  121.8194636  1     6     5     7
  H     1.10611458  1  110.1577393  1  116.4260779  1     6     5    12
  H     1.09562931  1  111.2183921  1  179.8674361  1     8     7     6
  H     1.10645547  1  109.9698448  1 -121.9526632  1     7     6     8
  H     1.10651295  1  109.9766268  1 -116.1524789  1     7     6    15
  H     1.09559099  1  111.4861045  1 -119.9090059  1     8     7    14
  H     1.09558024  1  111.4772709  1 -120.1909087  1     8     7    17
  H     1.10625763  1  109.7117549  1 -122.1413607  1     5     4     6
  H     1.10633298  1  109.7129581  1 -115.7728338  1     5     4    19
  H     1.11575974  1  110.4866496  1 -122.0580528  1     4     3     5
  H     1.11583915  1  110.4812322  1 -115.9967472  1     4     3    21