Accuracy

ethylcyclohexane    247 Ethylcyclohexane

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    #  Species Formula
   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
   247 Ethylcyclohexane C8H16
   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
   257 2-Methyl heptaneC8H18


ΔHf: -41.0 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
Ethylcyclohexane
 H=-41.05 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53924093 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53417276 +1  110.6251149 +1    0.0000000 +0     2     1     0
  C     1.53411318 +1  110.7091295 +1  -57.4310115 +1     3     2     1
  C     1.53411985 +1  110.5164543 +1   56.8537704 +1     4     3     2
  C     1.54054167 +1  109.6617752 +1   57.8666368 +1     1     2     3
  C     1.54079478 +1  110.9443293 +1  121.2848943 +1     1     2     6
  C     1.52880606 +1  111.7780468 +1   72.2509163 +1     7     1     2
  H     1.11506694 +1  108.8291285 +1  119.9022376 +1     1     2     7
  H     1.10540585 +1  109.8944472 +1 -121.6606505 +1     2     1     3
  H     1.10463685 +1  110.1867232 +1 -116.5193315 +1     2     1    10
  H     1.10477912 +1  110.0599907 +1 -122.0733872 +1     3     2     4
  H     1.10613397 +1  109.8063956 +1 -116.3601066 +1     3     2    12
  H     1.10464270 +1  110.1825926 +1  122.0734463 +1     4     3     5
  H     1.10604724 +1  109.8243052 +1  116.5175184 +1     4     3    14
  H     1.10485720 +1  110.1144139 +1 -179.0209003 +1     5     4     3
  H     1.10558031 +1  110.0811864 +1 -116.7593565 +1     5     4    16
  H     1.10452066 +1  110.1321186 +1 -179.9414425 +1     6     1     2
  H     1.10497760 +1  110.0701918 +1 -116.8604648 +1     6     1    18
  H     1.10657930 +1  109.6831596 +1  121.5432923 +1     7     1     8
  H     1.10554373 +1  109.9385691 +1  115.8477524 +1     7     1    20
  H     1.09549974 +1  111.6497830 +1  -60.1158983 +1     8     7     1
  H     1.09585592 +1  111.2936442 +1  120.0442845 +1     8     7    22
  H     1.09549209 +1  111.1700018 +1  119.9282847 +1     8     7    23