In the present work, both experimental and theoretical studies have been per- formed on the molecular structure and infrared spectra of 1,8-dihydroxyanthraquinone (1,8-DHAQ). The FT-IR spectra (400-4000 cm-1 ) of 1,8-DHAQ were recorded, while density functional B3LYP calculations were employed in conjunction with the 6-31G(d) and 6-311G(d,p) basis sets to investigate the corresponding geometrical structure and infrared spectroscopic properties. Besides, the detailed interpretations of fundamental vibrations were performed on the basis of the experimental results and potential energy distribution (PED) of the vibrational modes. Optimized structure of the title compound was interpreted and compared with the earlier reported experimental values, which yielded good agreement. The measured and calculated harmonic vibrational wavenumbers were compared with each other, and they were found to be in good accordance. Furthermore, UV-vis spectra of the compound were recorded in the region of 215-500 nm, and it was found that the five intense electronic transitions predicted by the EOM-B3LYP/6-31G(d) method were largely consistent with the measured experimental data in the ethanol solution. Moreover, the calculated HOMO and LUMO energies show charge transfer within the molecule. In the present work, both experimental and theoretical studies have been per formed on the molecular structure and infrared spectra of 1,8-dihydroxyanthraquinone (1,8-DHAQ). The FT-IR spectra (400-4000 cm -1) of 1,8-DHAQ were recorded, while density functional B3LYP calculations were employed in conjunction with the 6-31G (d) and 6-311G (d, p) basis sets to investigate the corresponding geometrical structures and infrared spectroscopic properties. detailed interpretations of fundamental vibrations were performed on the basis of the experimental results and potential energy distribution (PED) of the vibrational modes. Optimized structure of the title compound was interpreted and compared with the earlier reported experimental values, which yielded good agreement. The measured and calculated harmonic vibrational wavenumbers were compared with each other, and they were found to be in good accordance. 500 nm, and it was found that the five intense electronic transitions predicted by the EOM-B3LYP / 6-31G (d) method were largely consistent with the measured experimental data in the ethanol solution. Moreover, the calculated HOMO and LUMO energies show charge transfer within the molecule.