Vibrational spectra, crystal structure, DFT quantum chemical calculations and conformation of the hydrazo - bond in 6-methyl-3-nitro-2-(2-phenylhydrazinyl)pyridine

► The crystal structure of 6-methyl-3-nitro-2-(2-phenylhydrazinyl)pyridine was studied. ► The IR and Raman wavenumbers have been calculated from the optimized geometry of monomer and dimer. ► X-ray, IR, Raman and DFT methods confirm the existence of an intramolecular NH···O bond.