A comparative study on vibrational, conformational and electronic structure of α,α′-diol-o-xylene, α,α′-diol-m-xylene and α,α′-diol-p-xylene

► FTIR and FT-Raman investigations of α,α′-diol-o-xylene, α,α′-diol-m-xylene and α,α′-diol-p-xylene were carried out. ► The conformational analysis was performed to find out the most stable geometry. ► Energy, structural, thermodynamical and vibrational characteristics were determined. ► The electronic properties by TD-DFT approach and NBO analysis were carried out. ► Effect of hydroxymethyl groups on the benzene ring parameters has been analysed.