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We present a hybrid CCSD(T)+PBE-D3 approach to calculating the vibrationalsignatures for gas phase benzene and benzene adsorbed on an ordered water-icesurface. We compare the results of our method against experimentally recordedspectra and calculations performed using PBE-D3-only approaches (harmonic andanharmonic). Calculations use a proton ordered XIh water-ice surface consistingof 288 water molecules, and results are compared against experimental spectrarecorded for an ASW ice surface. We show the importance of including a waterice surface into spectroscopic calculations, owing to the resulting differencesin vibrational modes, frequencies and intensities of transitions seen in the IRspectrum. The overall intensity pattern shifts from a dominating $\nu_{11}$band in the gas-phase to several high-intensity carriers for an IR spectrum ofadsorbed benzene. When used for adsorbed benzene, the hybrid approach presentedhere achieves an RMSD for IR active modes of 21~cm$^{-1}$, compared to72~cm$^{-1}$ and 49~cm$^{-1}$ for the anharmonic and harmonic PBE-D3approaches, respectively. Our hybrid model for gaseous benzene also achievesthe best results when compared to experiment, with an RMSD for IR active modesof 24~cm$^{-1}$, compared to 55~cm$^{-1}$ and 31~cm$^{-1}$ for the anharmonicand harmonic PBE-D3 approaches, respectively. To facilitate assignment, wegenerate and provide a correspondence graph between the normal modes of thegaseous and adsorbed benzene molecules. Finally, we calculate the frequencyshifts, $\Delta\nu$, of adsorbed benzene relative to its gas phase to highlightthe effects of surface interactions on vibrational bands and evaluate thesuitability of our chosen dispersion-corrected density functional theory.

The vibrational properties of benzene on an ordered water ice surface