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II.B.6.

Experimental Barriers to Internal Rotation for C6H5OH (phenol)

torsion index Angle Energy (kJ mol-1) Energy (cm-1)
1 0 0.00 0
1 15 0.94 79
1 30 3.51 294
1 45 7.03 587
1 60 10.54 881
1 75 13.11 1096
1 90 14.06 1175
1 105 13.11 1096
1 120 10.54 881
1 135 7.03 587
1 150 3.51 294
1 165 0.94 79
1 180 0.00 0
1 195 0.94 79
1 210 3.51 294
1 225 7.03 587
1 240 10.54 881
1 255 13.11 1096
1 270 14.06 1175
1 285 13.11 1096
1 300 10.54 881
1 315 7.03 587
1 330 3.51 294
1 345 0.94 79
1 360 0.00 0
2 0    

Atoms in torsion 1 are 2, 1, 7, 8
The rotor type is OH

picture of phenol

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