Conformational stability, theoretical and experimental vibrational spectral analysis of 2,4,6-trihydroxybenzaldehyde

► FT-IR, FT-Raman spectral investigation of 2,4,6-trihydroxybenzaldehyde performed using B3LYP/6-31+G(d,p) basis set. ► The HOMO and LUMO energy gap show that charge transfer occurs within the molecule. ► The calculated ESP contour map is confirm an electrophilic and nucleophilic region.