Theoretical and experimental study of the inelastic neutron scattering spectra of β-5-Nitro-2,4-dihydro-3H-1,2,4-triazol-3-one

The inelastic neutron scattering (INS) spectra of β-5-Nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (β-NTO) are presented to 1400 cm−1. The β-NTO vibrational frequencies observed differ considerably from the α-NTO vibrational frequencies and normal mode frequency calculations for the isolated molecule. The INS spectrum contains detail unobserved in the previous IR studies, including combinations and overtones of the phonon and internal modes of β-NTO. The INS spectra are compared with periodic DFT calculations to show that the periodic DFT results correctly predict the solid-state molecular vibrational frequencies.