Vibrational study, first hyperpolarizability and HOMO-LUMO analyses on the structure of 2-hydroxy-6-nitro toluene

► On the basis of agreement between the calculated and observed results, of fundamental vibrational modes of HNT. ► H-L energy gap explains the eventual charge transfer interactions taking place within the molecule. ► NLO first hyperpolarizabilities and the total dipole moment properties have been calculated. ► The results will be of assistance in the quest of the experimental and theoretical evidence for the title molecule.