  Vibrational spectroscopy is a powerful technique to characterize the
near-equilibrium dynamics of molecules in the gas- and the condensed-phase.
This contribution summarizes efforts from computer-based methods to gain
insight into the relationship between structure and spectroscopic response.
Methods for this purpose include physics-based empirical energy functions,
machine-learned force fields, and methods that separate sampling conformational
space and determining the data for spectral analysis such as map-based
approaches.
