Structures and infrared spectra of perfluoroaldehyde and perfluoroacetaldehyde

Abstract

Ab initio calculations using Hartree-Fock and Moller-Plesset MP2 wave functions are reported for carbonyl fluoride, COF2, and perfluoroacetaldehyde, CF3CFO. Optimized geometries, vibrational frequencies and intensities, force constants, and normal mode displacement vectors are calculated. Vibrational frequencies and intensities are compared to experiment and are reproduced to within a few percent using correlated wave functions. The same accuracy is attainable when proper scaling is applied to Hartree-Fock wave functions. © 1994 American Chemical Society.