title: Ab initio calculations, FTIR and raman spectra of 2,3-difluorobenzonitrile.
abstract: Geometry, vibrational frequencies, atomic charges and several thermodynamic parameters (the total energy, the zero point energy, the rotational constants and the room temperature entropy) were calculated using ab initio quantum chemical methods for 2,3-difluorobenzonitrile molecule. The results were compared with experimental values. With the help of two specific scaling procedures, observed FTIR and Raman vibrational frequencies were analysed and assigned to different normal modes of the molecule. The error obtained was in general very low. Other general conclusions have also been deduced.
authors.affiliation: Departamento de Quimica-Fisica (Espectroscopia), Facultad de Ciencias Quimicas, Universidad Complutense, Madrid, Spain.
authors.forename: M
authors.initials: M
authors.lastname: Alcolea Palafox
authors.forename: V K
authors.initials: VK
authors.lastname: Rastogi
authors.forename: C
authors.initials: C
authors.lastname: Singh
authors.forename: R P
authors.initials: RP
authors.lastname: Tanwar
mesh_terms: D008956:Models, Chemical; D009570:Nitriles / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: D009570:Nitriles; C456962:2,3-difluorobenzonitrile