Abstract
The infrared and Raman spectra were obtained for liquid CF 3SO 2CH 3, as well as the infrared spectrum of the gaseous substance. The molecular geometry was optimized by means of the Hartree–Fock (HF), second order electron correlation (MP2) and density functional theory (DFT) procedures of quantum chemistry, resulting in a structure with C s symmetry. The wavenumbers corresponding to the normal modes of vibration were calculated using the DFT (B3LYP/6-31G**) approximation and their agreement with the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules.
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