PM7 Accuracy

anthracene    335 Anthracene

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    #  Species Formula
   325 HexamethylbenzeneC12H18
   326 HexylcyclohexaneC12H24
   327 n-DuodecaneC12H26
   328 Tri-isobutylboraneH27BC12
   329 Tri-s-butylboraneH27BC12
   330 TributylboraneH27BC12
   331 FluoreneC13H10
   332 o-Methyl bipheny (Torsion angle) (Geo)C13H12
   333 Tri-t-butylmethaneC13H28
   334 TridecaneC13H28
   335 Anthracene C14H10
   336 DiphenylethyneC14H10
   337 PhenanthreneC14H10
   338 9,10-Dihydro-phenanthreneC14H12
   339 9-Methyl-9H-fluoreneC14H12
   340 OctaleneC14H12
   341 StilbeneC14H12
   342 1,2,3,4-TetrahydrophenanthreneC14H14
   343 4,4'-DimethylbiphenylC14H14
   344 BibenzylC14H14
   345 o,o'-Dimethyl biphenyl, for torsion (Torsion angle) (Geo)C14H14


DHf: 55.2 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 8.2 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 PM7
Anthracene
 H=55.2 HR=C&P1970 I=8.16 IR=LLNBS82
  C     0.00000000  0   0.00000000  0   0.00000000  0
  C     1.42382747  1   0.00000000  0   0.00000000  0
  C     2.11522971  1   1.21394565  1   0.00000000  0
  C    -0.69034772  1   1.21467706  1   0.00000000  0
  C     2.11729384  1  -1.25624239  1   0.00000000  0
  C    -0.69304367  1  -1.25634824  1   0.00000000  0
  C     0.00102206  1   2.42883474  1   0.00000000  0
  C    -0.00234045  1  -2.43035898  1   0.00000000  0
  C     1.42475073  1   2.42843424  1   0.00000000  0
  C     1.42670457  1  -2.43021270  1   0.00000000  0
  H    -1.77970053  1   1.21504344  1   0.00000000  0
  H    -1.78148155  1  -1.24100244  1   0.00000000  0
  H     3.20441417  1   1.21359887  1   0.00000000  0
  H     3.20552011  1  -1.24060038  1   0.00000000  0
  H    -0.51799983  1  -3.38846259  1   0.00000000  0
  H     1.94256161  1  -3.38843999  1   0.00000000  0
  C    -0.69200468  1   3.68527454  1   0.00000000  0
  C     2.11874671  1   3.68441431  1   0.00000000  0
  C    -0.00048948  1   4.85884177  1   0.00000000  0
  C     1.42861304  1   4.85868428  1   0.00000000  0
  H    -1.78031253  1   3.67032212  1   0.00000000  0
  H     3.20715774  1   3.66823816  1   0.00000000  0
  H     1.94468391  1   5.81646852  1   0.00000000  0
  H    -0.51615432  1   5.81755571  1   0.00000000  0