VIBRATIONAL, CONFORMATIONAL AND THEORETICAL-STUDIES OF DICHLOROFLUOROMETHYL THIOCYANATE, CCL2FSCN

The vibrational spectra of dichlorofluoromethyl thiocyanate: CCl2FSCN, were analyzed and interpreted in terms of C-1 molecular symmetry acco rding to evidence found in the polarization measurements of the bands in the Raman spectrum of the liquid phase. Theoretical calculations at the HF/3-21G, HF/6-31G* and MP2/6-31G* levels agree with this behavi our and anticipate a second rotamer for the molecule with C-s symmetry . The UV spectrum was also recorded but no pre-resonance Raman effect was observed. A complete assignment of the fundamental modes assisted by the theoretical calculations was proposed and a normal coordinate a nalysis was performed. These values compare favourably with results fr om previous calculations on related compounds.