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Phenol derivatives are interesting molecules for theoretical studies due to their relatively small size and similarity to organic species. 2,6-dibromo-4-nitrophenol was investigated by using density functional theory (DFT). XRD data and optimized DFT studies are found to be in good correspondence with each other. Analysis of title compound was obtained by B3LYP/6-31 + G(d,p) level of theory to explain the vertical transactions. Calculated FT-IR and FT-Raman results are found to be in good agreement with experimental FT-IR and FT-Raman findings. Natural bond theory (NBO) study was also performed using B3LYP/6-31 + G(d,p) method. Correlations between the proton and carbon-13 experimental chemical shifts and the GIAO NMR calculations are in good agreement and these values have been used for the definitive signal assignments to the corresponding structures. Electronic absorption spectra of DBNP has been calculated by using CIS-DFT method based on the B3LYP/6-311++G (d,p) level of the optimized structure in gas phase. [ABSTRACT FROM AUTHOR]