Accuracy

octylcyclohexane    351 Octylcyclohexane

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    #  Species Formula
   341 4,4'-DimethylbiphenylC14H14
   342 BibenzylC14H14
   343 o,o'-Dimethyl biphenyl, for torsion (Torsion angle) (Geo)C14H14
   344 1,4,5,8-TetramethynaphthaleneC14H16
   345 1,2,3,4,5,6,7,8-Octahydro-anthraceneC14H18
   346 DiadamantaneC14H20
   347 1,3,5,7-TetramethyladamantaneC14H24
   348 (E)-3,4-Di-tert-butyl-3-hexeneC14H28
   349 CyclotetradecaneC14H28
   350 n-NonylcyclopentaneC14H28
   351 Octylcyclohexane C14H28
   352 3,3,4,4-TetraethylhexaneC14H30
   353 OctamethylhexaneC14H30
   354 TetradecaneC14H30
   355 4-MethylphenanthreneC15H12
   356 1-MethyldiadamantaneC15H22
   357 3-MethyladamantaneC15H22
   358 4-MethyldiadamantaneC15H22
   359 6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-IndeneC15H22
   360 n-NonylcyclohexaneC15H30
   361 PentadecaneC15H32


ΔHf: -70.7 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
Octylcyclohexane
 H=-70.65 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53436651 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53430150 +1  110.7004562 +1    0.0000000 +0     2     1     0
  C     1.53425397 +1  110.5945497 +1  -56.6636489 +1     3     2     1
  C     1.53406073 +1  110.6430691 +1   56.7243655 +1     4     3     2
  C     1.54059347 +1  110.4820194 +1   57.7295994 +1     1     2     3
  C     1.53947134 +1  109.7624519 +1  179.6945576 +1     6     1     2
  C     1.53391706 +1  111.5267418 +1 -164.1999333 +1     7     6     1
  C     1.53440797 +1  110.5874541 +1 -179.4503787 +1     8     7     6
  C     1.53416353 +1  110.5935256 +1 -179.1420005 +1     9     8     7
  C     1.53409463 +1  110.6727573 +1 -179.7252019 +1    10     9     8
  C     1.53402122 +1  110.6695345 +1 -179.6994817 +1    11    10     9
  C     1.53480307 +1  110.7519060 +1 -179.8916207 +1    12    11    10
  C     1.52888451 +1  110.8505974 +1 -179.8529436 +1    13    12    11
  H     1.10446999 +1  109.9503463 +1  121.8218486 +1     1     2     6
  H     1.10512523 +1  109.9698610 +1  116.6115944 +1     1     2    15
  H     1.10594903 +1  109.8576207 +1 -121.5981871 +1     2     1     3
  H     1.10485025 +1  110.0540571 +1 -116.4382093 +1     2     1    17
  H     1.10460650 +1  110.1538110 +1 -122.0855936 +1     3     2     4
  H     1.10605002 +1  109.8006316 +1 -116.4976311 +1     3     2    19
  H     1.10585813 +1  109.8860851 +1 -121.6135928 +1     4     3     5
  H     1.10485348 +1  110.0917498 +1 -116.4966418 +1     4     3    21
  H     1.10467138 +1  109.9716561 +1 -179.6963506 +1     5     4     3
  H     1.10504518 +1  110.0547178 +1 -116.5997610 +1     5     4    23
  H     1.11517491 +1  108.6556240 +1 -119.1876194 +1     6     1     7
  H     1.10642057 +1  109.7474293 +1  121.4179436 +1     7     6     8
  H     1.10513057 +1  110.0443514 +1  115.9458490 +1     7     6    26
  H     1.10574975 +1  110.0164221 +1 -121.8305188 +1     8     7     9
  H     1.10583999 +1  110.2409509 +1 -116.4121881 +1     8     7    28
  H     1.10561363 +1  110.0861807 +1  121.7912934 +1     9     8    10
  H     1.10573160 +1  110.0264208 +1  116.4228963 +1     9     8    30
  H     1.10571493 +1  110.0617658 +1 -121.8140676 +1    10     9    11
  H     1.10583591 +1  110.0563367 +1 -116.3783773 +1    10     9    32
  H     1.10568351 +1  110.0585155 +1  121.8190868 +1    11    10    12
  H     1.10577296 +1  110.0417147 +1  116.3686693 +1    11    10    34
  H     1.10558330 +1  110.1037573 +1 -121.8245778 +1    12    11    13
  H     1.10567805 +1  110.0925200 +1 -116.3562601 +1    12    11    36
  H     1.10613439 +1  110.0169079 +1  121.8705776 +1    13    12    14
  H     1.10622164 +1  110.0062772 +1  116.2787870 +1    13    12    38
  H     1.09559470 +1  111.4225254 +1   60.1765794 +1    14    13    12
  H     1.09561894 +1  111.4207377 +1 -120.0928356 +1    14    13    40
  H     1.09540967 +1  111.2619386 +1 -119.9480114 +1    14    13    41