Structure, spectroscopy, and theory calculations on 1,3-bis((5,6-dimethyl-1H-benzo[d]imidazol-1-yl)methyl)benzene

► The title compound was characterized by UV-Vis, IR spectra and X-ray diffraction. ► The optimized geometries could well reproduce the crystal structural parameters. ► The theoretical absorption spectra showed good agreement with UV-Vis values. ► The FMO analysis of title compound was investigated by theoretical calculations.