Vibrational frequencies and structural determination of N-chlorodifluoromethylenimine

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The vibrational frequencies and corresponding normal mode assignments of N-chlorodifluoromethylenimine (CF 2NCl) are examined theoretically using the gaussian98 set of quantum chemistry codes. All normal modes were successfully assigned to one of seven types of motion predicted by a group theoretical analysis (C–F stretch, CN stretch, N–Cl stretch, CN–Cl bend, CF 2 scissors, CF 2 wag, and CF 2 rock). Theoretical IR and Raman intensities are reported. The molecular orbitals and bond of N-chlorodifluoromethylenimine are examined.