Electronic structure calculated anharmonic vibrational frequencies for phenol

Abstract

The anharmonic fundamental vibrational frequencies for phenol are calculated using density functional theory electronic structure calculations. The B3LYP, BLYP and PBE0 functionals are assessed together with a range of standard widely available basis sets. The B3LYP/6-31+G(d,p) level is shown to be optimal for the reproduction of experimental values. At this level an average absolute error of 5 cm −1 is found on comparison with well characterised experimental values.