All quantum chemistry calculations were carried out at the CAM-B3LYP/aug-cc-pVDZ level of theory using the Gaussian 16 suite of programs. This level of theory has been shown previously to produce computed vibrational spectra with good agreement to experimental data while maintaining computational efficiency that allows for higher throughput to probe structures of up to 7 components in reasonable time. Computed spectra as presented were convolved with 5 cm -1 Gaussian functions to reproduce experimental bandwidths and are not scaled.