GROUND-STATE VIBRATIONS OF N-GLYCYLGLYCINE HYDROCHLORIDE - AN AB-INITIO STUDY

The results of ab initio SCFMO calculations using 3-21G and 4-21G basi s sets for N-glycylglycine hydrochloride are presented. The optimized geometries from these calculations are compared with experimental bond lengths and bond angles obtained from X-ray crystallographic data. Th e vibrational spectrum (frequencies and intensities) for the compound has been calculated using the same basis sets. The predicted spectrum has been compared with the experimental IR spectrum of the molecule in the solid state. The calculated potential energy distribution provide s a basis for assigning the spectrum. The calculated IR intensity patt ern also shows good agreement with the experimental spectrum.