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FT-IR and FT-Raman (4000–100cm −1 ) spectral measurements of 3-methyl-1,2-butadiene (3M12B) have been attempted in the present work. Ab-initio HF and DFT (LSDA/B3LYP/B3PW91) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, IR intensities and Raman activities. Complete vibrational assignments on the observed spectra are made with vibrational...
The FT-Raman and FT-IR spectra for benzenesulfonic acid methyl ester (BSAME) have been recorded in the region 4000–100cm −1 and compared with the harmonic vibrational frequencies calculated using DFT (LSDA, B3LYP, B3PW91 and MPW1PW91) method by employing 6-311G (d, p) basis set with appropriate scale factors. IR intensities and Raman activities are also calculated by DFT (LSDA, B3LYP, B3PW91...
FT-IR and FT-Raman spectra of α-acetonaphthone have been recorded and analyzed. The geometry, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) B3PW91/6-311G method and also a comparative studies between different levels and various...
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