PM7 Accuracy

4-octyne    244 4-Octyne

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    #  Species Formula
   234 p-XyleneC8H10
   235 1,5-CyclooctadieneC8H12
   236 4-Vinyl cyclohexeneC8H12
   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-Octyne C8H14
   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 hexaneC8H18
   254 2,3,3-Trimethyl pentaneC8H18


DHf: 14.4 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
4-Octyne
 H=14.36 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52716477  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.54175691  1  110.8407303  1    0.0000000  0     2     1     0
  C     1.43313578  1  110.7209780  1  179.9484795  1     3     2     1
  C     1.21193773  1  143.9805312  1 -179.9402459  1     4     2     3
  C     1.43306919  1  179.9304226  1  173.2405093  1     5     4     2
  C     1.54157130  1  110.8481400  1 -178.2269438  1     6     5     2
  C     1.52675420  1  110.8033537  1 -179.9182588  1     7     6     5
  H     1.09574347  1  111.5808929  1  -60.1514916  1     1     2     3
  H     1.09573897  1  111.5704901  1  120.4011266  1     1     2     9
  H     1.09610890  1  111.1025683  1  119.7934094  1     1     2    10
  H     1.10659849  1  110.3007511  1  121.8173107  1     2     1     3
  H     1.10666848  1  110.2860768  1  116.4550348  1     2     1    12
  H     1.11532348  1  109.6701645  1 -122.4522277  1     3     2     4
  H     1.11510475  1  109.7131240  1 -115.1331386  1     3     2    14
  H     1.11544577  1  110.6049668  1  122.0432954  1     6     5     7
  H     1.11556092  1  110.5773998  1  116.0347764  1     6     5    16
  H     1.09618294  1  111.1160383  1 -179.8045269  1     8     7     6
  H     1.10665974  1  109.6929782  1 -122.1556694  1     7     6     8
  H     1.10669488  1  109.6909093  1 -115.7588972  1     7     6    19
  H     1.09578748  1  111.5648839  1 -119.7977968  1     8     7    18
  H     1.09579374  1  111.5788217  1 -120.3901257  1     8     7    21