Accuracy

hexylcyclohexane    324 Hexylcyclohexane

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    #  Species Formula
   314 1,1,4-TrimethylcycloheptaneC11H22
   315 Hexyl cyclopentaneC11H22
   316 Pentyl cyclohexaneC11H22
   317 UndecaneC11H24
   318 AcenaphthyleneC12H8
   319 BiphenyleneC12H8
   320 AcenaphtheneC12H10
   321 BiphenylC12H10
   322 Biphenyl, for torsion (Torsion angle) (Geo)C12H10
   323 HexamethylbenzeneC12H18
   324 Hexylcyclohexane C12H24
   325 n-DuodecaneC12H26
   326 Tri-isobutylboraneH27BC12
   327 Tri-s-butylboraneH27BC12
   328 TributylboraneH27BC12
   329 FluoreneC13H10
   330 o-Methyl bipheny (Torsion angle) (Geo)C13H12
   331 Tri-t-butylmethaneC13H28
   332 TridecaneC13H28
   333 AnthraceneC14H10
   334 DiphenylethyneC14H10


ΔHf: -60.8 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
Hexylcyclohexane
 H=-60.8 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53423353 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53461787 +1  110.6874895 +1    0.0000000 +0     2     1     0
  C     1.53444511 +1  110.4996963 +1   56.7054644 +1     3     2     1
  C     1.53403532 +1  110.5460381 +1  -57.0021965 +1     4     3     2
  C     1.54047498 +1  110.5160608 +1  -57.6790462 +1     1     2     3
  C     1.53877556 +1  109.7992912 +1 -179.6205902 +1     6     1     2
  C     1.53367656 +1  111.6128944 +1  164.5418714 +1     7     6     1
  C     1.53393804 +1  110.6314126 +1  179.1999787 +1     8     7     6
  C     1.53363061 +1  110.6843784 +1  179.5144202 +1     9     8     7
  C     1.53420282 +1  110.7996705 +1  179.7789152 +1    10     9     8
  C     1.52870473 +1  110.9368442 +1 -179.9916000 +1    11    10     9
  H     1.10512625 +1  109.9944160 +1   63.9372718 +1     1     2     3
  H     1.10471213 +1  109.9323174 +1 -179.4571325 +1     1     2     3
  H     1.10588039 +1  109.8897999 +1  121.5732145 +1     2     1     3
  H     1.10481619 +1  110.0595507 +1 -121.9397215 +1     2     1     3
  H     1.10563512 +1  109.9010369 +1  -64.7737555 +1     3     2     1
  H     1.10466807 +1  110.1194086 +1  178.6138457 +1     3     2     1
  H     1.10494863 +1  110.0950961 +1 -178.8102825 +1     4     3     2
  H     1.10565896 +1  109.9718431 +1   64.6371167 +1     4     3     2
  H     1.10451077 +1  110.0832760 +1 -179.7653882 +1     5     4     3
  H     1.10524929 +1  109.9797603 +1  -63.2257712 +1     5     4     3
  H     1.11547649 +1  108.6011808 +1  -60.4057347 +1     6     1     2
  H     1.10668328 +1  109.7326817 +1   43.0498459 +1     7     6     1
  H     1.10543871 +1  110.0145038 +1  -72.8309390 +1     7     6     1
  H     1.10602440 +1  110.2326323 +1   57.3931176 +1     8     7     6
  H     1.10608149 +1  109.9857363 +1  -58.9850229 +1     8     7     6
  H     1.10585918 +1  110.0442999 +1   57.6578366 +1     9     8     7
  H     1.10599881 +1  109.9905289 +1  -58.6754191 +1     9     8     7
  H     1.10595873 +1  110.0807464 +1   57.9256352 +1    10     9     8
  H     1.10591776 +1  110.0725002 +1  -58.3811992 +1    10     9     8
  H     1.10637562 +1  109.9903576 +1   58.1244621 +1    11    10     9
  H     1.10639103 +1  109.9952542 +1  -58.0929365 +1    11    10     9
  H     1.09541405 +1  111.2760994 +1  179.9030277 +1    12    11    10
  H     1.09568622 +1  111.4317618 +1   59.9356407 +1    12    11    10
  H     1.09568247 +1  111.4201900 +1  -60.1396156 +1    12    11    10