Kerala

FT-IR and FT-Raman spectra of methyl trimethyl acetate were recorded and analyzed. The vibrational wavenumbers were computing at HF and DFT levels. The data obtained from theoretical calculations are used to assign vibrational bands obtained experimentally. The results indicate that DFT method is able to provide satisfactory results for predicting vibrational frequencies. The predicted infrared intensities and Raman activities are reported. The calculated first hyperpolarizability value shows that the title compound is suitable for nonlinear optical studies.