Vibrational, conformational and theoretical studies of dichlorofluoromethyl thiocyanate, CCl2FSCN

Abstract The vibrational spectra of dichlorofluoromethyl thiocyanate, CCl 2 FSCN, were analyzed and interpreted in terms of C 1 molecular symmetry according to evidence found in the polarization measurements of the bands in the Raman spectrum of the liquid phase. Theoretical calculations at the HF 3−21 G ∗ , HF 6−31 G ∗ and MP 2 6−31 G ∗ levels agree with this behaviour 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 analysis was performed. These values compare favourably with results from previous calculations on related compounds.