SCALED QUANTUM-MECHANICAL FORCE-FIELD AND VIBRATIONAL-SPECTRA OF 3-METHYLTHIOPHENE

The infrared and Raman spectra of 3-methylthiophene at room temperatur e have been recorded and measured. A general assignment of its vibrati onal fundamentals has been proposed on the basis of these experimental data. An ab initio quadratic force field calculation at the 6-31G* L evel was carried out. The optimized molecular structure, frequencies, potential energy distribution, infrared intensities, and Raman activit ies obtained were in a good agreement with the experimental results.