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Molecular orbital techniques for the ab initio computation of harmonic force constants are reviewed. Extensive applications with the split-valence 3-21G basis are described and a systematic comparison between theoretical and experimental frequencies is undertaken. The 3-21G force constants are permanently stored on a disk file and may be used to predict frequencies for isotopically substituted species. Applications are made to some deuterated molecules.
Pople et al. (Fri,) studied this question.