Vibrational frequencies and structural determination of cyanogen chloride hydrofluoride

The vibrational frequencies and corresponding normal mode assignments of cyanogen chloride hydrofluoride are examined theoretically using the Gaussian 03 set of quantum chemistry codes. All normal modes were successfully assigned a motion type (H-F stretch, C≡N stretch, Cl-C stretch, Cl-C≡N bend, F-H wag, N⋯H stretch, and N⋯H-F bend) utilizing the C∞v symmetry of the molecule. Calculated infrared intensities and Raman activities are reported. The molecular orbitals and bonding of cyanogen chloride hydrofluoride are examined.