539.194Using a density functional B3LYP/6-31G(d) method, the geometry, electro-optical parameters, quartic force field, and vibrational spectra (IR and Raman) of 2-biphenylmethanol have been calculated. A vibrational analysis was performed. The resulting IR and Raman spectra were interpreted in detail.Introduction. The construction of structural-dynamic models of the molecular systems comprising a compound on the basis of quantum-mechanical methods has become an integral part of research on its structure, optical spectra, and properties. The accuracy of quantum-mechanical calculations has increased substantially. This has made it possible to use the results in molecular spectroscopy. Good agreement of the calculated and measured spectroscopic parameters is a criterion of the correctness of the selected quantum-mechanical methods and approximations. Density functional theory (DFT) B3LYP performed by the modern program set GAUSSIAN [1] and used widely in practice around the world to construct structural-dynamic models of molecular systems in most instances satisfies this criterion. The discrepancy between the calculated and measured frequencies of normal vibrations is less than 4-5%. However, the absolute value is different for different spectral regions. The discrepancy is 150-200 cm -1 for the region of