Calculated Vibrational Spectra for CH_nOH_m Species

There is a lack of reference vibrational spectra in the literature for many species that have been postulated to form on metal surfaces. In this paper we calculate high-quality reference spectra for a series of molecules of the form CH_nOH_m. Specifically, we looked at the neutral, charged, and excited charged forms of CH₃OH, CH₃O, CH₃OH₂, CH₂O, CH₂OH, CHO, and HCOH. These calculations were done using scaled MP2(full)/ 6-31g *, scaled B3LYP/6-31g*, scaled QCIST/6-31g*, and scaled MP2/6-311+G(2d,p) level. The result is a consistent set of reference spectra for a series of molecules of current interest.