) and FT-Raman (100-4000 cm À1 ) spectra of TBBPA were recorded. The molecular geometry, vibrational frequencies were calculated by using density functional theory (DFT) method with the 6-31G(d) basis set. The optimized geometric properties, scaled vibrational wavenumbers, IR intensities, Raman activities show good agreement with the experimental data. The assigned vibrational modes of the IR and Raman spectra were compared with the corresponding properties of the polybrominated diphenyl ethers (PBDEs). Comparative analysis indicated that the red shift of C-Br vibration could probably be ascribed to the further electronic density equalization due to the p-p conjugation between O atom and the benzene. Analysis of isosurface of the related orbital shows that all the main excitation exhibit p-p à character localized on the benzene rings.