STRUCTURE, BINDING-ENERGY, AND VIBRATIONAL FREQUENCIES OF CH3CN-HCL

The structure and vibrational frequencies of the CH3CN...HCl complex have been obtained at MP2/6-31+G(d,p) and the binding energy of this complex has been computed at MP4SDTQ with a large basis set including two sets of first polarization functions and one set of second polarization functions on all atoms. The computed results are compared with the experimental structure and vibrational frequencies and with the binding energy DELTA-H314 and the dissociation energy D(e) estimated from experimental data.