We compared the absolute errors in frequencies and relative and normalized absolute errors in the IR and Raman intensities of the normal modes with a high similarity according to the method described in Section 2.3. The normalized absolute error is calculated as the absolute difference divided by the maximum absolute difference of all normal modes except the six lowest-frequency modes. In addition to the pseudo-translational and pseudo-rotational contributions, we also calculated the environmental contribution (Eq. 9) and angular deviation (Eq. 11). The environmental contribution is a measurement of the degree to which molecules in the solvent environment are involved in a given normal mode, while the angular deviations are a measure of the directional similarity between the vibrations in the solute before and after applying the PHVA approximation. The results are presented in Figure and Figure .