A theoretical study of the infrared spectrum of uracil

Abstract

The harmonic frequencies, IR intensities and the potential energy distribution of the vibrational modes of the dioxo tautomer of uracil are calculated at the Hartree–Fock 6-31G** level. The use of a common scale factor of 0.9 results in excellent agreement between calculated and observed frequencies except for the CO stretching modes. The use of a potential energy decomposition scheme is shown to allow a comparison with the atomic character of the modes that are inferred from experiment.