Experimental and theoretical study of vibrational spectra of 3-nitrofluoranthene

► A detailed FT-IR spectra of 3-nitrofluoranthene is provided. ► Density Functional theory (B3LYP) was used to help interpret the vibrational modes. ► Vibrational assignments with emphasis on nitro group frequencies are proposed. ► The scaled theoretical vibrational frequencies show good agreement to experiment to within ∼5 cm−1 for frequencies <1800 cm−1. ► The observed spectral data is useful for the development of spectroscopy-mutagenicity relationships.