Vibrational analysis of orthoboric acid H3BO3 from ab initio second-order perturbation calculations

The vibrational spectrum of molecular B(OH)3 is strongly medium-dependent as a result of hydrogen bonding interactions, and the vapor phase assignment has not been completely elucidated. In order to predict and remove any remaining doubt in the interpretation of the observed data, we calculated IR intensities and vibrational frequencies for orthoboric acid and six of its isotopomers from MP2 calculations using a DZP basis set. The study is completed by anharmonic corrections for the A′ mode.