CORRELATED AB-INITIO FORCE-FIELDS AND VIBRATIONAL ANALYSIS OF THE SPECTRA OF OXAZOLE AND THIAZOLE

The geometries and vibrational spectra of oxazole, thiazole and the [2 -H-2], [4-H-2] and [2,5-H-2(2)] isotopomers of thiazole, calculated at the MP2 and HF levels of theory using the 6-31G* basis set, are comp ared with the experimental geometries and vibrational spectra.