Monomeric and dimeric structures, electronic properties and vibrational spectra of azelaic acid by HF and B3LYP methods

► Structural, electronic and vibrational properties of monomer and hydrogen bonded dimer of Azelaic acid (AZA) investigated. ► Effect of intermolecular OH⋯O hydrogen bonding, on the bond distances and calculated frequencies have been discussed. ► The dipole moment (6.00 Debye) and hyperpolarizabilty (1.1 × 10−30 e.s.u.) of AZA are found to be quite high. ► The frontier orbitals, MESP and contour maps drawn may lead to better understanding of the properties of the compound.