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II.B.6.

Experimental Barriers to Internal Rotation for CH3COCH2CH3 (2-Butanone)

Data from:
1991Dur/Fen:1827
JR Durig, FS Feng, A Wang, HV Phan "Conformational stability, barriers to internal rotation, ab initio calculations, and vibrational assignment of 2-butanone" Can. J. of Chem. 69(11) 1845-1856, 1991
V1=652+-68, V2=70+-50, V3=356+-25 cm-1
torsion index Angle Energy (kJ mol-1) Energy (cm-1)
1 0 12.06 1008
1 15 11.36 949
1 30 9.62 804
1 45 7.70 644
1 60 6.48 541
1 69.7 6.26 523
1 75 6.31 528
1 90 6.87 574
1 105 7.31 611
1 106.3 7.31 611
1 120 6.84 571
1 135 5.20 434
1 150 2.86 239
1 165 0.81 68
1 180 0.00 0
1 195 0.81 68
1 210 2.86 239
1 225 5.20 434
1 240 6.84 571
1 253.7 7.31 611
1 255 7.31 611
1 270 6.87 574
1 285 6.31 528
1 290.3 6.26 523
1 300 6.48 541
1 315 7.70 644
1 330 9.62 804
1 345 11.36 949
1 360 12.06 1008
2 0 10.38 868
2 15 8.86 741
2 30 5.19 434
2 45 1.52 127
2 60 0.00 0
2 75 1.52 127
2 90 5.19 434
2 105 8.86 741
2 120 10.38 868
2 135 8.86 741
2 150 5.19 434
2 165 1.52 127
2 180 0.00 0
2 195 1.52 127
2 210 5.19 434
2 225 8.86 741
2 240 10.38 868
2 255 8.86 741
2 270 5.19 434
2 285 1.52 127
2 300 0.00 0
2 315 1.52 127
2 330 5.19 434
2 345 8.86 741
2 360 10.38 868
3 0 2.79 233
3 15 2.38 199
3 30 1.39 116
3 45 0.41 34
3 60 0.00 0
3 75 0.41 34
3 90 1.39 116
3 105 2.38 199
3 120 2.79 233
3 135 2.38 199
3 150 1.39 116
3 165 0.41 34
3 180 0.00 0
3 195 0.41 34
3 210 1.39 116
3 225 2.38 199
3 240 2.79 233
3 255 2.38 199
3 270 1.39 116
3 285 0.41 34
3 300 0.00 0
3 315 0.41 34
3 330 1.39 116
3 345 2.38 199
3 360 2.79 233

Atoms in torsion 1 are 1, 2, 3, 4
The rotor type is CH2CH3

Atoms in torsion 2 are 9, 4, 3, 2
The rotor type is CH3
methyl on ethyl

Atoms in torsion 3 are 6, 1, 2, 3
The rotor type is CH3
methyl on CO

picture of 2-Butanone

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