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The present study is focused on vibrational spectroscopic and computational studies of certain bioactive molecules. Quantum chemical methods based on Density Functional Theory have gained a significant popularity in computational study. The importance of SERS is that the surface selectivity and sensitivity extends Raman spectroscopic utility to a wide variety of interfacial systems. In the present work the experimental vibrational spectra of certain bioactive molecules is compared with the theoretically calculated data.