Infrared (IR) spectroscopy is a powerful tool to characterize the chemical physics of molecular systems in their environment . In interpreting IR spectra, the synergy between experiments and computer simulations is particularly relevant for the assignment of absorption bands to well-defined molecular vibrations or to functional groups as well as for the identification of how dynamical changes in the environment affect the absorption bands. When combined with vibrational circular dichroism (VCD), i.e., the difference in the response of a molecular system to left-and right-circularly polarized IR light , IR spectroscopy represents an extremely sensitive tool for characterizing the structure and to efficiently identify absolute and relative configurations of chiral molecules .