Accuracy

1,8-Paracyclophane    404 1,8-Paracyclophane

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    #  Species Formula
   394 9,10-Dihydro-9,10[1',2']benzanthraceneC20H14
   395 3,9-Dimethylbenz[a]anthraceneC20H16
   396 5,6-Dimethyl chryseneC20H16
   397 9,10-Dimethyl-1,2-benzanthraceneC20H16
   398 1,3,5-Tri-tert-butyl pentaleneC20H30
   399 HexacyclopropylethaneC20H30
   400 Tetra-tert-butyltetrahedraneC20H36
   401 Meso-3,4-dicyclohexyl-2,5-dimethylhexaneC20H38
   402 TetradecylcyclohexaneC20H40
   403 EicosaneC20H42
   404 1,8-Paracyclophane C21H26
   405 HexadecylcyclopentaneC21H42
   406 PentadecylcyclohexaneC21H42
   407 Tri-n-heptylboraneH45BC21
   408 1,1'-Diphenyl-1,1'-bicyclopentylC22H26
   409 DL-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl hexaneC22H38
   410 Meso-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl hexaneC22H38
   411 n-HexadecylcyclohexaneC22H44
   412 p-QuaterphenylC24H18
   413 1,1'-Diphenyl-1,1'-bicyclohexylC24H30
   414 6,6'-ParacyclophaneC24H32


ΔHf: 6.9 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
1,8-Paracyclophane
 H=6.9 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39019842 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39735777 +1  120.0839503 +1    0.0000000 +0     1     2     0
  C     1.39741371 +1  120.0854756 +1    0.6976503 +1     2     1     3
  C     1.39693809 +1  119.4494793 +1    5.5471910 +1     4     2     1
  C     1.49742935 +1  119.7534607 +1 -177.7096933 +1     4     2     5
  C     1.39224248 +1  120.2586341 +1   -6.2163250 +1     5     4     2
  C     1.50642476 +1  119.2191869 +1  165.7264212 +1     3     1     2
  C     3.76990539 +1   94.0004694 +1  -90.7059129 +1     8     3     1
  C     1.39020791 +1   20.0066905 +1 -104.6173957 +1     9     8     3
  C     1.39733877 +1  119.8716068 +1  -17.1064858 +1    10     9     8
  C     1.39808562 +1  100.7077605 +1 -165.1811797 +1     9     8    10
  C     1.39632943 +1  119.5921091 +1   13.6175040 +1    12     9     8
  C     1.49690354 +1  120.1476116 +1 -175.4382326 +1    12     9    13
  C     1.39207295 +1  120.0460049 +1   -7.5172897 +1    13    12     9
  C     1.54035254 +1  111.9109600 +1  122.8950882 +1     6     4     2
  C     1.53544572 +1  113.9129872 +1  -47.1490124 +1    16     6     4
  C     1.53400687 +1  112.8739315 +1  -67.0761775 +1    17    16     6
  C     1.53757167 +1  111.1650886 +1 -171.2612926 +1    18    17    16
  C     1.53447663 +1  111.8910176 +1  -79.4971430 +1    19    18    17
  C     1.53612829 +1  111.3058233 +1  157.4750350 +1    20    19    18
  H     1.08811958 +1  119.9117902 +1  177.0392445 +1     1     2     3
  H     1.08764338 +1  119.7261425 +1 -177.9468072 +1     2     1     4
  H     1.08757509 +1  119.8516651 +1 -177.8110642 +1     5     4     7
  H     1.10879192 +1  110.7440897 +1 -122.0325344 +1     6     4    16
  H     1.10944902 +1  110.0363270 +1 -116.0281700 +1     6     4    25
  H     1.08721559 +1  119.9014322 +1 -177.2862616 +1     7     5     4
  H     1.10639813 +1  112.2876655 +1 -102.9682629 +1     8     3     9
  H     1.10685033 +1  111.8053906 +1 -118.0337773 +1     8     3    28
  H     1.08755110 +1  138.5313043 +1 -168.4584817 +1     9     8    12
  H     1.08759927 +1  120.0485884 +1  176.7749058 +1    10     9    11
  H     1.08734014 +1  120.1363742 +1 -177.3313392 +1    13    12    15
  H     1.10803152 +1  110.7775008 +1  -58.0344086 +1    14    12     9
  H     1.10768960 +1  111.0798047 +1 -116.7071295 +1    14    12    33
  H     1.08720812 +1  119.9284038 +1 -177.4032730 +1    15    13    12
  H     1.10626156 +1  109.1098453 +1 -122.9842135 +1    16     6    17
  H     1.10745759 +1  109.2451081 +1 -115.2228103 +1    16     6    36
  H     1.10686428 +1  108.9937457 +1 -122.1718523 +1    17    16    18
  H     1.10861687 +1  109.9488667 +1 -115.1447947 +1    17    16    38
  H     1.10595242 +1  109.9138548 +1 -122.2594288 +1    18    17    19
  H     1.10527739 +1  109.8736353 +1 -116.1890748 +1    18    17    40
  H     1.10560061 +1  109.6995969 +1 -121.8160641 +1    19    18    20
  H     1.10587222 +1  109.6509412 +1 -115.5149217 +1    19    18    42
  H     1.10913718 +1  109.9135245 +1 -121.5917347 +1    20    19    21
  H     1.10455113 +1  110.2977441 +1 -115.4867048 +1    20    19    44
  H     1.10517957 +1  110.0446645 +1   51.7417709 +1    21    20    19
  H     1.10642151 +1  109.3143777 +1 -116.2868362 +1    21    20    46