PM7 Accuracy

3-octyne    243 3-Octyne

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    #  Species Formula
   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-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-Octyne C8H14
   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
   250 2,2,3,3-TetramethylbutaneC8H18
   251 2,2,3-Trimethyl pentaneC8H18
   252 2,2,4-Trimethyl pentaneC8H18
   253 2,2-Dimethyl hexaneC8H18


DHf: 14.9 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
3-Octyne
 H=14.94 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53520520  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.43387890  1  110.8482430  1    0.0000000  0     2     1     0
  C     1.21187756  1  143.9800526  1 -179.9581698  1     3     1     2
  C     1.43298126  1  179.5554331  1   17.7725596  1     4     3     1
  C     1.54136140  1  110.4990557  1   24.5111573  1     5     4     1
  C     1.53331074  1  110.7403183  1 -179.9610922  1     6     5     4
  C     1.52881502  1  110.6352459  1  179.9440553  1     7     6     5
  H     1.09632798  1  111.1425602  1  -59.8340337  1     1     2     3
  H     1.09632331  1  111.1378482  1  119.4762409  1     1     2     9
  H     1.09450758  1  111.2456703  1  120.2477571  1     1     2    10
  H     1.11554887  1  109.7070464  1  122.4959646  1     2     1     3
  H     1.11555199  1  109.7374413  1  115.1297479  1     2     1    12
  H     1.10601167  1  109.7905387  1  122.0993023  1     6     5     7
  H     1.10607116  1  109.7860914  1  115.8325573  1     6     5    14
  H     1.09541238  1  111.2730825  1  179.9419631  1     8     7     6
  H     1.10630810  1  110.1153064  1 -121.8046803  1     7     6     8
  H     1.10643042  1  110.1043179  1 -116.4428513  1     7     6    17
  H     1.09579239  1  111.4431822  1 -119.9450665  1     8     7    16
  H     1.09578256  1  111.4477590  1 -120.1065520  1     8     7    19
  H     1.11515122  1  110.6867106  1 -121.9297691  1     5     4     6
  H     1.11531643  1  110.6566918  1 -116.2436472  1     5     4    21