PM7 Accuracy

9,10-dimethyl-1,2-benzanthracene    399 9,10-Dimethyl-1,2-benzanthracene

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
   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]anthraceneC20H16
   398 5,6-Dimethyl chryseneC20H16
   399 9,10-Dimethyl-1,2-benzanthracene C20H16
   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
   408 PentadecylcyclohexaneC21H42
   409 Tri-n-heptylboraneH45BC21


DHf: 66.3 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
9,10-Dimethyl-1,2-benzanthracene
 H=66.3 HR=NIST
  C     0.00603369  1  -0.01179398  1   0.05673251  1
  C     1.42468576  1  -0.01055813  1   0.06309730  1
  C    -0.67958028  1   1.17101210  1   0.07601719  1
  C     2.10821800  1   1.17335240  1   0.08956499  1
  C     1.42036386  1   2.42490250  1   0.11563310  1
  C     0.00554625  1   2.42362646  1   0.10050985  1
  C     2.12659853  1   3.65636275  1   0.18890599  1
  C    -0.69375892  1   3.65940107  1   0.07306964  1
  C     0.01013286  1   4.85195213  1   0.17777332  1
  C    -2.17912913  1   3.62738420  1  -0.07926696  1
  C     1.42728392  1   4.84005127  1   0.39063152  1
  C    -0.63531363  1   6.13428336  1  -0.01962628  1
  C     2.06304156  1   6.09188554  1   0.78775840  1
  C     3.60270147  1   3.63286902  1  -0.03453904  1
  C     1.40826986  1   7.31318220  1   0.53838491  1
  C     3.28102701  1   6.12695931  1   1.49161991  1
  C     0.04123069  1   7.29845018  1   0.07570297  1
  C     2.04960606  1   8.53160429  1   0.82105992  1
  C     3.89597621  1   7.33107970  1   1.79324210  1
  C     3.29552181  1   8.54101311  1   1.42362317  1
  H    -0.51892632  1  -0.96423115  1   0.03959097  1
  H     1.95048534  1  -0.96267736  1   0.05271051  1
  H    -1.76814494  1   1.16638491  1   0.07634801  1
  H     3.19724984  1   1.17057835  1   0.10840341  1
  H    -2.64978144  1   3.06110328  1   0.74009730  1
  H    -2.46989815  1   3.15098188  1  -1.02817194  1
  H    -2.64774469  1   4.62023528  1  -0.06682852  1
  H    -1.69161569  1   6.13201174  1  -0.29426913  1
  H     4.15178048  1   3.29920920  1   0.85730612  1
  H     3.99980967  1   4.61594376  1  -0.33104152  1
  H     3.86886061  1   2.95402731  1  -0.86088732  1
  H     3.73140417  1   5.19814255  1   1.84023040  1
  H    -0.43133131  1   8.25372426  1  -0.14466898  1
  H     1.55248837  1   9.46781993  1   0.57558345  1
  H     4.84456327  1   7.34170475  1   2.32567343  1
  H     3.79921435  1   9.48156119  1   1.63376186  1