Molecular structure and vibrational spectra of alpha-benzoinoxime by density functional method

In the present study, an exhaustive conformational search of the Alpha-benzoinoxime has been performed. The FT-IR spectrum of this compound was recorded in the region 4000-400 cm-1. The FT-Raman spectrum was also recorded in the region 3500-50 cm-1. Vibrational frequences of the title compound were calculated by B3LYP method using 6-311++G(d, p) basis set. The calculated vibrational frequences were analysed and compared with experimental results. © 2014 Pleiades Publishing, Ltd.