Predictions of infrared intensities for some halogen pentafluoride molecules

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Abstract
The infrared intensities (and wavenumbers) for the fundamental vibrations of ClF5, BrF5, and IF5 have been predicted, using an atomic polar tensor for the F atom transferred from the CH3F molecule, together with matrices obtained from the normal coordinate analysis of each molecule. The procedure used in these predictions has been described previously in detail for the prediction of infrared intensities of SF6 and UF6. Comparison of the calculated intensities with the experimental spectra of XF5 molecules reveals that the predicted values are in fairly good agreement with the experimental values. The model and procedure allow prediction of intensities of binary combination and overtone bands as well as fundamental vibrations. The comparison between prediction and experiment is presented in some detail, and some reasons for the (relatively few) apparent discrepancies are discussed.