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The electronic structure of H 3 C -BO and H - BO is elucidated employing one determinant ab initio calculations with STO-3G and 4-31G basis sets and the semiempirical MNDO theory. The vibrational spectra of both molecules including various isotopic shifts have been calculated at the 4-31G level. The influence of methyl substitution on the vibrational frequencies, BO stretching force constant, Mulliken charges, and vertical ionization potential is examined and compared with that in the pairs H-CN/H 3 C-CN and H-NC/H 3 C-NC , isoelectronic with H-BO/H 3 C-BO.

Ab initio and Semiempirical Studies on H 3 C-B=O and H-B=O. Their Structure and Vibrational Spectra