• Deepak Kulshreshtha
• P. K Singh
• Rajeev Gupta
• O. P. Singh

The present study of optimum molecular geometry and Vibrational spectra of o-Nitro Phenol has been carried out by the density functional theory (DFT/B3LYP) method with 6-31* G(d,p) basis set. We have also calculated the infrared intensities, reduced mass and force constant. The descriptions of the motions and the force constants have been discussed in terms of bond lengths and bond angles. The assignment of the vibrational frequencies calculated on the basis of the potential energy distribution (PED) using Vibration Energy Distribution Analysis (VEDA) 4 program. Several thermodynamic properties like heat capacity, zero point energy, entropy have also been calculated. The Highest Occupied Molecular Orbital (HOMO)- Lowest Unoccupied Molecular Orbital (LUMO) study has been used to interpret the information of charge transfer within the molecule.The present study suggests that it the calculated vibrational frequencies are found very close to the experimental values and therefore this method may be applied to study vibrational spectra for such moleculs.

DFT- Calculations, IR Spectra, PED, o-Nitro Phenol, HOMO, LUMO

"Vibrational and PED analysis of o-Nitro Phenol-a DFT Study", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.5, Issue 12, page no.1459-1472, December-2018, Available :http://www.jetir.org/papers/JETIR1812E09.pdf

"Vibrational and PED analysis of o-Nitro Phenol-a DFT Study", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.5, Issue 12, page no. pp1459-1472, December-2018, Available at : http://www.jetir.org/papers/JETIR1812E09.pdf