Accuracy

1-octene    246 1-Octene

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    #  Species Formula
   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-OctyneC8H14
   243 4-OctyneC8H14
   244 Bicyclo(2.2.2)-octaneC8H14
   245 Bicyclo-2,2,2-octaneC8H14
   246 1-Octene C8H16
   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
   253 2,3,4-Trimethyl pentaneC8H18
   254 2,3-Dimethyl hexaneC8H18
   255 2,4-Dimethyl hexaneC8H18
   256 2,5-Dimethyl hexaneC8H18


ΔHf: -19.8 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-Octene
 H=-19.82 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52900140 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53428808 +1  110.9380100 +1    0.0000000 +0     2     1     0
  C     1.53374297 +1  110.7667449 +1 -179.9896014 +1     3     2     1
  C     1.53371446 +1  110.6730130 +1 -179.9310772 +1     4     3     2
  C     1.53482184 +1  110.7138804 +1 -179.9903732 +1     5     4     3
  C     1.49524790 +1  112.0183266 +1 -179.9208591 +1     6     5     4
  C     1.33307490 +1  122.5942205 +1 -179.9579216 +1     7     6     5
  H     1.09558707 +1  111.4600556 +1   60.1686166 +1     1     2     3
  H     1.09560485 +1  111.4679383 +1 -120.1441759 +1     1     2     9
  H     1.09558202 +1  111.2076007 +1 -119.9295394 +1     1     2    10
  H     1.10639432 +1  109.9086109 +1  122.0178571 +1     2     1     3
  H     1.10643229 +1  109.8973642 +1  116.0573913 +1     2     1    12
  H     1.10597554 +1  109.9046690 +1 -122.0313359 +1     3     2     4
  H     1.10602439 +1  109.8922751 +1 -116.0408899 +1     3     2    14
  H     1.10609440 +1  109.9593283 +1  121.9481958 +1     4     3     5
  H     1.10613251 +1  109.9462508 +1  116.1929568 +1     4     3    16
  H     1.10633271 +1  109.9471689 +1 -121.8994647 +1     5     4     6
  H     1.10636421 +1  109.9394756 +1 -116.3042269 +1     5     4    18
  H     1.11061056 +1  109.7388270 +1  122.4640172 +1     6     5     7
  H     1.11050497 +1  109.7484580 +1  115.1103078 +1     6     5    20
  H     1.08913476 +1  115.7041229 +1 -179.9985349 +1     7     6     8
  H     1.07735443 +1  123.9492488 +1    0.0009054 +1     8     7     6
  H     1.07769714 +1  123.4539432 +1  179.9985933 +1     8     7    23