Semiempirical and ab inito MO-calculations on phenol: Geometry, vibrational frequencies, MO-energies and thermodynamic properties

Abstract

The geometry, ionization potentials, vibrational frequencies and intensities of phenol have been calculated using the semiempirical MNDO/PM3 and the ab initio minimum basis STO-3G methods. The values were used to calculate the ideal gas state thermodynamic properties for the temperature range 300-900° K. The previous MNDO and AM1 calculations were repeated for lack of reported data. Comparison of the PM3 values with available experimental and other theoretical data indicates that PM3 gives satisfactory results. © Tübi̇tak.