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In this work, molecular geometries and fundamental vibrational frequencies of 2-furanacetic acid (2FAA) and its hydrogen bonded dimer were investigated using DFT/B3LYP method with 6-311++G(d,p) as basis set. The FT-infrared and FT-Raman spectra of the 2FAA compound were recorded in the region 4000-400 cm(-1). The theoretical wavenumbers were scaled and compared with experimental FT-IR and FT-Raman spectra. Complete vibrational assignments and analysis of the fundamental modes of monomer and dimer structures were performed on the basis of the potential energy distribution (PED) calculations. A study on the electronic properties, such as excitation energies, oscillator strength, wavelengths, HOMO and LUMO energies, are performed by time-dependent DFT (TD-DFT) approach. Molecular stability arising from hyperconjugative interactions and charge delocalization has been analyzed using Natural Bond Orbital (NBO) analysis. Topological parameters such an electron density and its Laplacian at bond critical points (BCP) of O-H and O⋯H contact bonds were analyzed in details with the help of the atoms in molecules (AIM) approach in order to study the intermolecular hydrogen bonding. The nonlinear optical properties of the title molecule have been investigated. Moreover, molecular electrostatic potential (MEP) surface was plotted for predicting sites and relative reactivities towards electrophilic and nucleophilic attack. The nonlinear optical properties were reported and compared with that of the urea. The thermodynamic properties like heat capacity, entropy, and enthalpy have been calculated for the molecule at different temperatures., (Copyright © 2014 Elsevier B.V. All rights reserved.)

It is shown that the resonance of the O-H and C-H bond stretching vibrations is responsible for a noticeable intensity redistribution effect in the IR spectra of associated formic acid molecules in the gaseous phase. This effect is manifested by a considerably high growth in intensity of the νC-H band, which overlaps the νO-H band contour in the spectra. A vibronic coupling of the Herzberg-Teller-type expressed by the second order term in the perturbation theory is the most probable source of these spectral effects. The presented mechanism explains the variation of the effect magnitude accompanying the phase transitions. The proposed model also facilitates the understanding of the H/D isotopic effects in the spectra as well as the essential difference in the corresponding spectral properties between the formic and the acetic acid., (Copyright © 2011 Elsevier B.V. All rights reserved.)