Vibrational frequencies and infrared intensities for malonaldehyde: a post-Hartree-Fock theoretical study

Abstract

The equilibrium geometry, harmonic vibrational frequencies, and infrared intensities of the intramolecularly hydrogen-bonded malonaldehyde molecule are shifted abruptly by the effects of electron correlation. The present ab initio study employed second-order perturbation theory in conjunction with a 6-31G{black star}{black star} basis set of contracted Gaussian functions. Comparison with the two experimental infrared assignments of Smith, Wilson and Duerst is made. © 1986.