The experimental and theoretical FTIR, FT-Raman spectra of 4-fluoro-3-nitrobenzaldehyde (FNB) were investigated extensively using density functional theory (DFT) technique. The total energy distribution (TED) confirms the contributions of various modes. The geometric and thermodynamic parameters of FNB have been computed. The small HOMO-LUMO energy gap explains the interaction of charge transfer of FNB. Natural bond orbital (NBO) study elucidates the charge delocalization of the molecule. The Mulliken’s plot and mapped molecular electrostatic potential (MEP) have also been reported. The results of docking showed that the FNB molecule has the maximum binding energy (-6.0 kcal/mol) with the aldehyde dehydrogenases (ALDHs). To recognize the molecule’s drug image, ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) studies have also been considered.