Normal coordinate calculations were performed by the density functional met
hod of B3LYP/6-311 + G * * on 205 basic organic and inorganic compounds tak
en from the 'Tables of Molecular Vibrational Frequencies' (T. Shimanouchi,
1972). The calculated wavenumbers, nu(calc), of 1729 vibrational modes were
correlated with the observed wavenumbers, nu(obs), by a single least-squar
es fitting. The relationship obtained, after omitting the vibrational modes
that give deviations of more than 10%, is nu(obs)/nu(calc) 1.0087-0.000016
3 (nu(calc)/cm(-1)). The wavenumber-linear scaling method with this relatio
nship predicts vibrational wavenumbers with high accuracy and is applicable
to any compounds, except for the compounds for which the effect of dispers
ion forces is significant. (C) 2000 Elsevier Science B.V. All rights reserv
ed.