Theoretical anharmonic Raman and infrared spectra with vibrational assignments and NBO analysis for 2,3,4,5,6-pentafluoroaniline

The calculated IR and Raman spectra of 2,3,4,5,6-pentafluoroaniline at range 1800-400 cm−1. The strongest bands in the theoretical infrared spectra delivered from in-plane ring deformation, whereas the strongest band in the Raman spectrum is mainly generated by the ring breathing vibration.