A scaled quantum mechanical force field for the sulfuryl halides

Force fields and vibrational wavenumbers were calculated for the molecules SO2XF (X = Cl, Br) using DFT techniques. The previously available experimental data and assignments for SO2ClF and SO2BrF were partially confirmed by the theoretical results. These data were subsequently used in the definition of scaled quantum mechanics force fields for such molecules. A comparison of the obtained force constants is made with results previously published for the SO2X2 molecules.