Comparisons between DFT-simulated IR spectra and laboratory experimental spectra. All ice samples shown were deposited at 10 K; simulations were thermalised with MD with a thermostat at 10 K. Minor disagreements in band positions are caused by potential differences in density estimations, which are experimentally uncertain. Simulated spectra are represented as Lorentzian curves with a full width at half maximum of 25 cm⁻¹. Absorbance intensities have been normalised for clarity. Source data for all spectra are provided as supplemental material.