Accessible approaches for vibrational zero point energy calculation of organoboron compounds

Abstract In this paper, two empirical approaches were used to calculate vibrational zero-point energies (ZPEs) of organoboron compounds. Firstly, the contribution of boron atom has been determined and incorporated in the Schulman and Disch empirical formula. For the second approach, the bond contributions of B H, B C, B O, B Cl, B N, B F and B B were determined and introduced to our empirical formula already established. A comparison of results obtained for 120 organoboron compounds with the reported available values and those obtained using HF/6-31G* method, indicates the reliability of the empirical employed approaches to reproduce vibrational zero-point energies of organoboron compounds.