Anharmonic vibrational calculations for trans and cis-conformers of FC(O)OF

Abstract

Anharmonic vibrational spectroscopy calculations are presented for trans and cis conformers of fluoroformyl hypofluorite, FC(O)OF. Along with anharmonic fundamental transitions, also overtone and combination excitations are computed, as well as their corresponding infrared intensities. All major features of the experimental spectra of the isomeric forms of FC(O)OF are well reproduced by the anharmonic calculations. Based on the calculations, new assignments are given to one overtone (2 ν 4) and three combination modes ( ν 3+ ν 8, ν 2+ ν 6, and ν 3+ ν 7) of trans-FC(O)OF. Additionally, a few experimental assignments of combination and overtone bands of both trans and cis-FC(O)OF are questioned based on their zero computational intensities.