Add time:09/08/2019         Source:sciencedirect.com

The results of ab initio SCFMO calculations using 3-21G and 4-21G basis 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. The 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 provides a basis for assigning the spectrum. The calculated IR intensity pattern also shows good agreement with the experimental spectrum.

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