Vibrational frequencies and structural determination of dicyanodifluorosulfur

The normal mode frequencies and corresponding vibrational assignments of dicyanodifluorosulfur are examined theoretically using the Gaussian03 set of quantum chemistry codes. Each of the vibrational modes was assigned to one of six types of motion predicted by a group theoretical analysis (CN stretch, SC stretch, SF stretch, FSC bend, SCN bend, and CSC bend) utilizing the C2v symmetry of the molecule. A set of uniform scaling factors was derived for each type of motion. Predicted infrared and Raman intensities are reported.