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II.B.6.

Experimental Barriers to Internal Rotation for CH3COOH (Acetic acid)

Data from:
2001Ily/Ale:286
VV Ilyushin, EA Alekseev, SF Dyubko, SV Podnos, I Kleiner, L Margules, G Wlodarczak, J Demaison, J Cosleou, B Mate, EN Karyakin, GY Golubiatnikov, GT Fraser, RD Suenram, JT Hougen "The Ground and First Excited Torsional State of acetic acid" J. Mol. Spec. 205, 286-303, 2001
V3=170.217 cm-1, V6 = -6.6390 cm-1
torsion index Angle Energy (kJ mol-1) Energy (cm-1)
2 0 0.00 0
2 15 0.26 22
2 30 0.94 78
2 45 1.70 142
2 60 2.04 170
2 75 1.70 142
2 90 0.94 78
2 105 0.26 22
2 120 0.00 0
2 135 0.26 22
2 150 0.94 78
2 165 1.70 142
2 180 2.04 170
2 195 1.70 142
2 210 0.94 78
2 225 0.26 22
2 240 0.00 0
2 255 0.26 22
2 270 0.94 78
2 285 1.70 142
2 300 2.04 170
2 315 1.70 142
2 330 0.94 78
2 345 0.26 22
2 360 0.00 0

Atoms in torsion 2 are 4, 1, 2, 3
The rotor type is CH3

picture of Acetic acid

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