PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Biphenyl, for torsion r
324 Biphenyl, for torsion (Torsion angle) (Geo)
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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