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II.B.6.

Experimental Barriers to Internal Rotation for CH3CH2OH (Ethanol)

torsion index Angle Energy (kJ mol-1) Energy (cm-1)
1 0 5.41 452
1 15 4.70 393
1 30 3.00 251
1 45 1.28 107
1 60 0.52 43
1 75 1.13 94
1 90 2.71 227
1 105 4.29 359
1 120 4.90 410
1 135 4.14 346
1 150 2.41 202
1 165 0.70 59
1 180 0.00 0
1 195 0.70 59
1 210 2.41 202
1 225 4.14 346
1 240 4.90 410
1 255 4.29 359
1 270 2.71 227
1 285 1.13 94
1 300 0.52 43
1 315 1.28 107
1 330 3.00 251
1 345 4.70 393
1 360 5.41 452
2 0 15.92 1331
2 15 13.59 1136
2 30 7.96 665
2 45 2.33 195
2 60 0.00 0
2 75 2.33 195
2 90 7.96 665
2 105 13.59 1136
2 120 15.92 1331
2 135 13.59 1136
2 150 7.96 665
2 165 2.33 195
2 180 0.00 0
2 195 2.33 195
2 210 7.96 665
2 225 13.59 1136
2 240 15.92 1331
2 255 13.59 1136
2 270 7.96 665
2 285 2.33 195
2 300 0.00 0
2 315 2.33 195
2 330 7.96 665
2 345 13.59 1136
2 360 15.92 1331

Atoms in torsion 1 are 1, 2, 3, 4
The rotor type is OH

Atoms in torsion 2 are 3, 2, 1, 5
The rotor type is CH3

picture of Ethanol

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