Ethanol




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  • Method: M06-2X/6-311+G(2df,2p) (Grids = 99974) ( Download coordinates )
  • Reference: "Practical Methods for Including Torsional Anharmonicity in Thermochemical Calculations on Complex Molecules: The Internal-Coordinate Multi-Structural Approximation," J. Zheng, T. Yu, E. Papajak, I, M. Alecu, S. L. Mielke, and D. G. Truhlar, Physical Chemistry Chemical Physics, accepted on Feb. 11, 2011. The manuscript ID is CP-ART-11-2010-002644.

ethanol normal-mode vibrations
Normal-mode vibration analysis shows that two torsions of ethanol (C-C and C-O) are strongly coupled. The normal mode with the frequency 238 cm-1 is the antisymmetric combination of two torsions, and the mode with the frequency 278 cm-1 is the symmetric combination. This simple molecule provides a case where it is impossible to assign the torsions to specific normal modes.


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