PM7 Accuracy

diphenylethyne    336 Diphenylethyne

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    #  Species Formula
   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 AnthraceneC14H10
   336 Diphenylethyne C14H10
   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
   346 1,4,5,8-TetramethynaphthaleneC14H16


DHf: 92.0 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
Diphenylethyne
 H=92.0 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39163718  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39445611  1  120.1487740  1    0.0000000  0     2     1     0
  C     1.39448668  1  120.0920195  1    0.0184023  1     3     2     1
  C     1.39169860  1  120.1779549  1   -0.0056939  1     4     3     2
  C     1.40155478  1  119.8542833  1   -0.0292699  1     1     2     3
  C     4.88297942  1  165.3792530  1   -0.1523293  1     1     2     3
  C     1.40170777  1  105.4433162  1  179.7118677  1     7     1     2
  C     1.39171346  1  119.7807550  1  179.8869002  1     8     7     1
  C     1.39448591  1  120.1832856  1    0.0021098  1     9     8     7
  C     1.39450313  1  120.1060755  1   -0.0061544  1    10     9     8
  C     1.40142958  1  119.9586637  1   -0.0005238  1     7     8     9
  C     1.40591538  1  120.1137845  1 -179.9667419  1     6     1     2
  C     1.40606385  1  119.9093865  1 -179.9911288  1     7     8     9
  H     1.08876290  1  120.4138216  1  179.9868194  1     1     2     3
  H     1.08844256  1  119.9077254  1  179.9840712  1     2     1     6
  H     1.08811421  1  119.9563443  1 -179.9834951  1     3     2     1
  H     1.08851107  1  119.9241457  1  179.9943628  1     4     3     2
  H     1.08874544  1  120.4267419  1  179.9854999  1     5     4     3
  H     1.08865854  1  119.7850674  1  179.9994109  1     8     7    12
  H     1.08847708  1  119.8837144  1 -179.9975422  1     9     8     7
  H     1.08812721  1  119.9564595  1  179.9966920  1    10     9     8
  H     1.08845339  1  119.9232999  1  179.9943664  1    11    10     9
  H     1.08870265  1  119.7636108  1  179.9919664  1    12     7     8