Prediction of mutagenic activity of nitrophenanthrene and nitroanthracene isomers by simulated IR and Raman spectra

► We computed IR and Raman spectra of nitrophenanthrene and nitroanthracene isomers. ► We used DFT-B3LYP/6-31+G* level of calculation. ► We identified vibrational markers useful to distinguish the investigated isomers. ► Vibrational property/mutagenic activity relationships were determined.