Vibrational frequencies and structural determination of cyanosulfur pentafluoride

The vibrational frequencies and corresponding normal mode assignments of cyanosulfur pentafluoride 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 (CN stretch, S-F stretch, S-C stretch, S-F bend, and S-CN bend) utilizing the C4v symmetry of the molecule. Molecular orbitals and bonding are examined.