Accuracy

Biphenyl, for torsion r    322 Biphenyl, for torsion (Torsion angle) (Geo)

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    #  Species Formula
   312 n-DecaneC10H22
   313 PentamethylbenzeneC11H16
   314 1,1,4-TrimethylcycloheptaneC11H22
   315 Hexyl cyclopentaneC11H22
   316 Pentyl cyclohexaneC11H22
   317 UndecaneC11H24
   318 AcenaphthyleneC12H8
   319 BiphenyleneC12H8
   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


REF: 6-31G(d) basis set using the B3LYP Density Functional
  
 PM7
Biphenyl, for torsion (Torsion angle)
 <> <><> <><><C-C-C-C> GR=B3LYP GWT=15
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39832383 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.46767695 +1  120.2332659 +1    0.0000000 +0     2     1     0
  C     1.39832461 +1  120.2195717 +1   45.0000360 +1     3     2     1
  C     1.39254218 +1  120.0768368 +1 -179.5169569 +1     4     3     2
  H     2.15785609 +1   94.1688360 +1 -179.0077120 +1     3     2     4
  C     1.39242870 +1  120.0974792 +1 -179.5906232 +1     1     2     3
  C     1.39383471 +1  120.1384766 +1    0.3245091 +1     7     1     2
  C     1.39390615 +1  119.9040457 +1   -0.0454367 +1     8     7     1
  C     1.39847948 +1  119.6292797 +1  179.1487375 +1     2     1     3
  H     2.15481519 +1  146.0357596 +1    0.4817949 +1     5     4     3
  H     2.48026756 +1   94.1636610 +1  179.6293533 +1     6     3     2
  H     1.08865296 +1  119.8934582 +1 -179.2165802 +1     4     3     5
  H     1.08821505 +1  119.8658696 +1  179.8775857 +1     5     4    11
  H     1.08869296 +1  119.8900248 +1 -179.2371856 +1     1     2     7
  H     1.08821672 +1  119.8630056 +1 -179.9943163 +1     7     1     8
  H     1.08821644 +1  119.9927689 +1  179.8014713 +1     9     8     7
  H     1.08866517 +1  119.8759618 +1 -179.1505193 +1    10     2     1
  C     1.08746120 +1   34.0564597 +1   -0.1762622 +1    11     5     4
  C     1.08825805 +1   60.0696081 +1   -0.1052020 +1    12     6     3
  C     1.08873364 +1   34.1957632 +1    0.3152751 +1     6     3    12
  H     1.08745772 +1  120.0531215 +1  179.9705059 +1     8     7     9