Terahertz Time Domain, Raman and Fourier Transform Infrared Spectroscopy of Acrylamide, and the Application of Density Functional Theory

Abstract EN

We present terahertz time domain spectra of acrylamide in the frequency range from 0.2 to 2 THz with nearly constant refractive index having an average value of 1.33 and an absorption coefficient.

Raman (95–3000 cm−1) and FTIR (450–4000 cm−1) spectra also show good agreement with density functional theory (DFT) B3LYP 6-311G++ (3df 3pd) calculations except C-H and N-H stretching frequencies even after scaling with scale factor of 0.9679.

We use MOLVIB to rescale such frequencies to match experimental values.