Accuracy

1-octyne    236 1-Octyne

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    #  Species Formula
   226 n-HeptaneC7H16
   227 CubaneC8H8
   228 CyclooctatetraeneC8H8
   229 StyreneC8H8
   230 EthylbenzeneC8H10
   231 m-XyleneC8H10
   232 o-XyleneC8H10
   233 p-XyleneC8H10
   234 1,5-CyclooctadieneC8H12
   235 4-Vinyl cyclohexeneC8H12
   236 1-Octyne C8H14
   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-OctyneC8H14
   243 4-OctyneC8H14
   244 Bicyclo(2.2.2)-octaneC8H14
   245 Bicyclo-2,2,2-octaneC8H14
   246 1-OcteneC8H16


ΔHf: 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