as an essential tool in the parametrization of vibrational maps, our approach is not re-stricted to specific models, and thus opens up the possibility of obtaining references for realistic test cases, such as polypeptides and proteins. Here, we have a constructed a test set consisting of MD snapshots of polypeptides and small proteins, and have obtained quantum-chemical reference values for local-mode frequencies and coupling constants in both the isolated and solvated systems.