ABINITIO QUANTUM-MECHANICAL CALCULATION OF VIBRATIONAL FREQUENCIES, INFRARED INTENSITIES AND EQUILIBRIUM GEOMETRY OF THE ALLYL RADICAL

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 CC bond lengths are too long, while the experimental CH distances are too short. © 1990.