Raman scattering from 1,3-propanedithiol at a hot spot: Theory meets experiment

- We compute the molecular polarizability derivative tensors of 1,3-propanedithiol.
- We simulate the Raman spectra of a single 1,3-propanedithiol molecule.
- Our framework takes advantage of the tensor nature of Raman scattering.
- SERS spectra of a PDT ensemble are best reproduced using the outlined framework.