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
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