Ab initio quantum mechanical calculation of vibrational frequencies, infrared intensities and equilibrium geometry of the allyl radical

Abstract

Ab initio and semi-empirical quantum mechanical calculations have been performed to assist the interpretation of i.r. spectra of the allyl radical. After scaling, most calculated frequencies fit the observed frequencies with a deviation of less than 1%. The present assignment is substantially different from earlier assignments. Misfits between measured and calculated geometry indicates that the experimental CC bond lengths are too long, while the experimental CH distances are too short.