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Abstract
Abstract Although the vibrational spectra and force constants of CH3CN and CD3CN have been thoroughly studied, partially deuterated methyl cyanide has received much less attention. The infrared spectrum of CD2HCN has only recently been reported1 and that of CH2DCN has not yet appeared. Normal coordinate analysis for neither partially deuterated species has appeared. We report here harmonic frequencies and potential energy distributions for both partially deuterated methyl cyanide species, CH2DCN and CD2HCN, based on force fields and structural parameters from CH3CN and CD3CN. The calculated frequencies for CD2HCN are compared with the observed infrared frequencies. The vibrational interaction of the relatively high CN stretching frequency and the CD stretching frequencies is also discussed.
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