PM7 Accuracy

   397 3,9-Dimethylbenz[a]anthracene

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    #  Species Formula
   387 1,1,2,2-Tetra-t-butylethaneC18H38
   388 OctadecaneC18H38
   389 TriphenylboraneH15BC18
   390 TricyclohexylboraneH33BC18
   391 Tri-n-hexylboraneH39BC18
   392 2,6-Diphenyl-1,6-heptadieneC19H20
   393 n-TetradecylcyclopentaneC19H38
   394 n-TridecylcyclohexaneC19H38
   395 NonadecaneC19H40
   396 9,10-Dihydro-9,10[1',2']benzanthraceneC20H14
   397 3,9-Dimethylbenz[a]anthracene C20H16
   398 5,6-Dimethyl chryseneC20H16
   399 9,10-Dimethyl-1,2-benzanthraceneC20H16
   400 1,3,5-Tri-tert-butyl pentaleneC20H30
   401 HexacyclopropylethaneC20H30
   402 Tetra-tert-butyltetrahedraneC20H36
   403 Meso-3,4-dicyclohexyl-2,5-dimethylhexaneC20H38
   404 TetradecylcyclohexaneC20H40
   405 EicosaneC20H42
   406 1,8-ParacyclophaneC21H26
   407 HexadecylcyclopentaneC21H42



DHf: 45.1 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.

  

3,9-Dimethylbenz[a]anthracene
 H=45.1 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0                     0.0000
  C     1.36542743  1    0.0000000  0    0.0000000  0     1     0     0   0.0000
  C     1.44134855  1  120.5738256  1    0.0000000  0     2     1     0   0.0000
  C     1.37154887  1  119.9171238  1    0.0252398  1     3     2     1   0.0000
  C     1.43828530  1  120.7537068  1   -0.0103015  1     4     3     2   0.0000
  C     1.44071273  1  120.7975715  1   -0.0164569  1     1     2     3   0.0000
  C     1.41385227  1  121.6770655  1 -179.9985100  1     6     1     2   0.0000
  C     1.39276940  1  121.3829093  1  179.9836975  1     7     6     1   0.0000
  C     1.43806111  1  118.8437247  1   -0.0043430  1     8     7     6   0.0000
  C     1.41485008  1  121.7526106  1  179.9892811  1     5     4     3   0.0000
  C     1.46511719  1  122.2322359  1  179.9998517  1     8     7     9   0.0000
  C     1.41466631  1  119.7424551  1  179.9784715  1    11     8     7   0.0000
  C     1.45609792  1  119.6831088  1    0.0082001  1    12    11     8   0.0000
  C     1.45688540  1  119.1740430  1 -179.9933717  1     9     8     7   0.0000
  C     1.41434378  1  120.1066737  1 -179.9981164  1    12    11    13   0.0000
  C     1.39085094  1  120.5895133  1    0.0071670  1    15    12    11   0.0000
  C     1.41649842  1  119.4071433  1    0.0237373  1    16    15    12   0.0000
  C     1.38451514  1  120.3584908  1    0.0035528  1    17    16    15   0.0000
  C     1.49500962  1  118.2085774  1 -179.9890432  1     3     2     4   0.0000
  C     1.49510550  1  121.2056790  1 -179.9913890  1    16    15    17   0.0000
  H     1.08856128  1  121.0055060  1 -179.9926234  1     1     2     6   0.0000
  H     1.08749498  1  121.0421898  1 -179.9889591  1     2     1     3   0.0000
  H     1.08699815  1  121.1999308  1 -179.9973996  1     4     3     5   0.0000
  H     1.09043618  1  118.6553995  1 -179.9961951  1     7     6     8   0.0000
  H     1.08849744  1  118.9472469  1   -0.0085851  1    10     5     4   0.0000
  H     1.08885971  1  117.4367208  1 -179.9959236  1    13    12    11   0.0000
  H     1.08920930  1  117.3010819  1  179.9855093  1    14     9     8   0.0000
  H     1.08731194  1  119.1411605  1 -179.9946247  1    15    12    16   0.0000
  H     1.08720020  1  119.4492383  1  179.9983808  1    17    16    18   0.0000
  H     1.09058995  1  119.6680439  1  179.9955017  1    18    17    16   0.0000
  H     1.09874078  1  111.1810333  1   59.6238188  1    19     3     2   0.0000
  H     1.09872716  1  111.1972973  1 -119.4799998  1    19     3    31   0.0000
  H     1.09694692  1  112.7769138  1 -120.2718206  1    19     3    32   0.0000
  H     1.09875440  1  111.1884528  1  120.1124532  1    20    16    15   0.0000
  H     1.09872753  1  111.2186840  1  119.4353316  1    20    16    34   0.0000
  H     1.09677616  1  112.8181256  1  120.2967923  1    20    16    35   0.0000