Accuracy

diphenylethyne    334 Diphenylethyne

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    #  Species Formula
   324 HexylcyclohexaneC12H24
   325 n-DuodecaneC12H26
   326 Tri-isobutylboraneH27BC12
   327 Tri-s-butylboraneH27BC12
   328 TributylboraneH27BC12
   329 FluoreneC13H10
   330 o-Methyl bipheny (Torsion angle) (Geo)C13H12
   331 Tri-t-butylmethaneC13H28
   332 TridecaneC13H28
   333 AnthraceneC14H10
   334 Diphenylethyne C14H10
   335 PhenanthreneC14H10
   336 9,10-Dihydro-phenanthreneC14H12
   337 9-Methyl-9H-fluoreneC14H12
   338 OctaleneC14H12
   339 StilbeneC14H12
   340 1,2,3,4-TetrahydrophenanthreneC14H14
   341 4,4'-DimethylbiphenylC14H14
   342 BibenzylC14H14
   343 o,o'-Dimethyl biphenyl, for torsion (Torsion angle) (Geo)C14H14
   344 1,4,5,8-TetramethynaphthaleneC14H16


ΔHf: 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