Accuracy

3-octyne    242 3-Octyne

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    #  Species Formula
   232 o-XyleneC8H10
   233 p-XyleneC8H10
   234 1,5-CyclooctadieneC8H12
   235 4-Vinyl cyclohexeneC8H12
   236 1-OctyneC8H14
   237 2,5-Dimethyl 2,4-hexadieneC8H14
   238 2-OctyneC8H14
   239 3,4-Dimethyl-(E,E)-2,4-hexadieneC8H14
   240 3,4-Dimethyl-(E,Z)-2,4-hexadieneC8H14
   241 3,4-Dimethyl-(Z,Z)-2,4-hexadieneC8H14
   242 3-Octyne C8H14
   243 4-OctyneC8H14
   244 Bicyclo(2.2.2)-octaneC8H14
   245 Bicyclo-2,2,2-octaneC8H14
   246 1-OcteneC8H16
   247 EthylcyclohexaneC8H16
   248 2,2,3,3-Tetramethyl butaneC8H18
   249 2,2,3-Trimethyl pentaneC8H18
   250 2,2,4-Trimethyl pentaneC8H18
   251 2,2-Dimethyl hexaneC8H18
   252 2,3,3-Trimethyl pentaneC8H18


ΔHf: 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