Structural and vibrational studies of the potential anticancer agent, 5-difluoromethyl-1,3,4-thiadiazole-2-amino by DFT calculations

► 5-Difluoromethyl-1,3,4 thiadiazole-2-amino was studied by DFT calculations. ► The structural and topological properties were studied by NBO and AIM analyses. ► An agreement between theoretical and available experimental NMR results was found. ► The experimental infrared spectrum of the compound was completely assigned. ► The results were then used to predict the Raman spectra of the amine and imine forms.