Vibrational frequencies and structural determination of cyanosulfur trifluoride

The vibrational frequencies and corresponding normal mode assignments of cyanosulfur trifluoride are examined theoretically using the gaussian03 set of quantum chemistry codes. All normal modes were successfully assigned to one of five types of motion predicted by a group theoretical analysis (C≡N stretch, S-F stretch, S-C stretch, S-F bend, and S-C≡N bend) utilizing the Cs symmetry of the molecule. Calculated infrared intensities and Raman activities are reported. A high-energy form of SF3CN is also examined.