Accuracy

4-octyne    243 4-Octyne

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    #  Species Formula
   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-OctyneC8H14
   243 4-Octyne C8H14
   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
   253 2,3,4-Trimethyl pentaneC8H18


ΔHf: 14.4 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
4-Octyne
 H=14.36 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52716477 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.54175691 +1  110.8407303 +1    0.0000000 +0     2     1     0
  C     1.43313578 +1  110.7209780 +1  179.9484795 +1     3     2     1
  C     1.21193773 +1  143.9805312 +1 -179.9402459 +1     4     2     3
  C     1.43306919 +1  179.9304226 +1  173.2405093 +1     5     4     2
  C     1.54157130 +1  110.8481400 +1 -178.2269438 +1     6     5     2
  C     1.52675420 +1  110.8033537 +1 -179.9182588 +1     7     6     5
  H     1.09574347 +1  111.5808929 +1  -60.1514916 +1     1     2     3
  H     1.09573897 +1  111.5704901 +1  120.4011266 +1     1     2     9
  H     1.09610890 +1  111.1025683 +1  119.7934094 +1     1     2    10
  H     1.10659849 +1  110.3007511 +1  121.8173107 +1     2     1     3
  H     1.10666848 +1  110.2860768 +1  116.4550348 +1     2     1    12
  H     1.11532348 +1  109.6701645 +1 -122.4522277 +1     3     2     4
  H     1.11510475 +1  109.7131240 +1 -115.1331386 +1     3     2    14
  H     1.11544577 +1  110.6049668 +1  122.0432954 +1     6     5     7
  H     1.11556092 +1  110.5773998 +1  116.0347764 +1     6     5    16
  H     1.09618294 +1  111.1160383 +1 -179.8045269 +1     8     7     6
  H     1.10665974 +1  109.6929782 +1 -122.1556694 +1     7     6     8
  H     1.10669488 +1  109.6909093 +1 -115.7588972 +1     7     6    19
  H     1.09578748 +1  111.5648839 +1 -119.7977968 +1     8     7    18
  H     1.09579374 +1  111.5788217 +1 -120.3901257 +1     8     7    21