D. Chakrabborty et al., GROUND-STATE VIBRATIONS OF N-GLYCYLGLYCINE HYDROCHLORIDE - AN AB-INITIO STUDY, Journal of molecular structure. Theochem, 109, 1994, pp. 265-273
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.