Accuracy

o-Methyl biphenyl, for torsion r    330 o-Methyl bipheny (Torsion angle) (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
   320 AcenaphtheneC12H10
   321 BiphenylC12H10
   322 Biphenyl, for torsion (Torsion angle) (Geo)C12H10
   323 HexamethylbenzeneC12H18
   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 DiphenylethyneC14H10
   335 PhenanthreneC14H10
   336 9,10-Dihydro-phenanthreneC14H12
   337 9-Methyl-9H-fluoreneC14H12
   338 OctaleneC14H12
   339 StilbeneC14H12
   340 1,2,3,4-TetrahydrophenanthreneC14H14


REF: 6-31G(d) basis set using the B3LYP Density Functional
  
 PM7
o-Methyl bipheny (Torsion angle)
 <> <><> <><><C-C-C-C> GR=B3LYP GWT=10
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39772422 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.46885224 +1  120.4394238 +1    0.0000000 +0     2     1     0
  C     1.40064407 +1  122.0078939 +1   57.9999990 +1     3     2     1
  C     1.39889498 +1  119.2962639 +1 -178.2784048 +1     4     3     2
  H     2.15490953 +1   92.0613881 +1 -179.0668857 +1     3     2     4
  C     1.39237961 +1  120.0199534 +1 -179.9150545 +1     1     2     3
  C     1.39394867 +1  120.1205088 +1    0.2886545 +1     7     1     2
  C     1.39388761 +1  119.9459396 +1   -0.1721189 +1     8     7     1
  C     1.39783716 +1  119.7834395 +1  179.7160728 +1     2     1     3
  H     2.15197901 +1  146.5987153 +1   -0.0021848 +1     5     4     3
  H     2.48189551 +1   94.3195454 +1  178.7868861 +1     6     3     2
  C     1.49134854 +1  121.9252938 +1 -179.0817929 +1     4     3     5
  H     1.08801641 +1  119.5701349 +1  179.9834772 +1     5     4    11
  H     1.08853240 +1  119.7289088 +1 -179.3036499 +1     1     2     7
  H     1.08806794 +1  119.8682573 +1 -179.9671760 +1     7     1     8
  H     1.08814715 +1  120.0000895 +1  179.9500872 +1     9     8     7
  H     1.08856310 +1  119.7627654 +1 -179.5719827 +1    10     2     1
  C     1.08792815 +1   34.0415966 +1   -0.1218386 +1    11     5     4
  C     1.08733501 +1   59.9474140 +1   -0.1281870 +1    12     6     3
  C     1.08958653 +1   34.4289785 +1    0.2237068 +1     6     3    12
  H     1.08734807 +1  120.0305998 +1 -179.9576455 +1     8     7     9
  H     1.10035352 +1  112.5978881 +1   21.1119225 +1    13     4     3
  H     1.09910311 +1  111.9215416 +1  120.2218110 +1    13     4    23
  H     1.10032147 +1  111.0016933 +1  119.8450056 +1    13     4    24