In high-throughput screening procedures, dimer cluster geometries are optimized to determine a low-energy conformer for which properties such as orbital energies and vibrational frequencies are calculated. Detailed benchmarking of (1) the level of theory/basis set, and (2) comparison of theoretical and experimental spectroscopic data is generally not performed in screening procedures due to computational expense and difficulty. We perform these detailed benchmarking and comparison studies here to develop and improve databases of crystallographic, spectroscopic, and electronic structure data.