The molecular properties of interest are the molecular Hessian, dipole gradients, and polarizability gradients (with incident light of 514.5 nm). These properties were calculated using LSDalton with the OpenRSP library, and using FraME to calculate environmental contributions. The IR and Raman intensities were derived from the dipole gradients and the polarizability gradients, respectively, as detailed by Dundas et al. Frequencies and normal modes were obtained from eigenanalysis of the Hessians.