PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

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


ΔHf: 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