A comparison of predicted and experimental vibrational spectra in some small fluorocarbons

The vibrational assignments of difluoromethane, cis and trans 1,2‐difluoroethylene, trifluoroethylene, 2‐fluoropropene, 1,1‐difluoroethylene, and tetrafluoroethylene have been reassessed in the light of recent theoretical work. Inconsistent experimental wave number values and assignments have been clarified, and some changes to the experimental assignments are proposed. The assignments compare favorably with recent scaled density functional theory calculations using the hybrid three‐parameter B3‐PW91 density functional. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1220–1225, 2002