Accuracy

stilbene    339 Stilbene

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

    

    #  Species Formula
   329 FluoreneC13H10
   330 o-Methyl bipheny (Torsion angle) (Geo)C13H12
   331 Tri-t-butylmethaneC13H28
   332 TridecaneC13H28
   333 AnthraceneC14H10
   334 DiphenylethyneC14H10
   335 PhenanthreneC14H10
   336 9,10-Dihydro-phenanthreneC14H12
   337 9-Methyl-9H-fluoreneC14H12
   338 OctaleneC14H12
   339 Stilbene C14H12
   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
   345 1,2,3,4,5,6,7,8-Octahydro-anthraceneC14H18
   346 DiadamantaneC14H20
   347 1,3,5,7-TetramethyladamantaneC14H24
   348 (E)-3,4-Di-tert-butyl-3-hexeneC14H28
   349 CyclotetradecaneC14H28


ΔHf: 53.4 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
Stilbene
 H=53.36 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39106109 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39454760 +1  120.1137091 +1    0.0000000 +0     2     1     0
  C     1.39302130 +1  119.7406245 +1    0.0108337 +1     3     2     1
  C     1.39273130 +1  120.2511094 +1    0.0038846 +1     4     3     2
  C     1.40287455 +1  120.5359482 +1   -0.0215727 +1     1     2     3
  C     1.45955610 +1  118.5322707 +1 -179.9751547 +1     6     1     2
  C     1.34395255 +1  124.7529059 +1 -179.9683919 +1     7     6     1
  C     1.45965372 +1  124.6731290 +1 -179.9826619 +1     8     7     6
  C     1.39956698 +1  122.4548886 +1   -0.0887764 +1     9     8     7
  C     1.39281746 +1  120.4528169 +1  179.9862231 +1    10     9     8
  C     1.39302879 +1  120.2322780 +1   -0.0068788 +1    11    10     9
  C     1.39443388 +1  119.7316528 +1    0.0101853 +1    12    11    10
  C     1.40285013 +1  118.6132811 +1  179.9037565 +1     9     8     7
  H     1.08864742 +1  119.6223113 +1  179.9945719 +1     1     2     3
  H     1.08827408 +1  119.9551715 +1  179.9920128 +1     2     1     6
  H     1.08755451 +1  120.1035633 +1 -179.9961330 +1     3     2     1
  H     1.08841731 +1  119.9186005 +1  179.9987246 +1     4     3     2
  H     1.08860594 +1  119.4016294 +1  179.9934237 +1     5     4     3
  H     1.09438709 +1  114.6458331 +1    0.0508680 +1     7     6     1
  H     1.09427512 +1  120.6347704 +1    0.0131094 +1     8     7     6
  H     1.08869232 +1  120.1835597 +1   -0.0144422 +1    10     9     8
  H     1.08836127 +1  119.8253705 +1  179.9955599 +1    11    10     9
  H     1.08755953 +1  120.1706339 +1 -179.9893126 +1    12    11    10
  H     1.08828796 +1  119.8898523 +1 -179.9971635 +1    13    12    11
  H     1.08864583 +1  119.8601041 +1    0.0148038 +1    14     9     8