Abstract

A combined experimental and theoretical investigation of the molecular structure, spectroscopic parameters of 6-(2-chloroanilino)-2,4-dichloro-1,3,5-triazine compound has been performed. The optimized geometry, harmonic vibrational frequencies, infrared intensities were obtained at the B3LYP/6-311G(D,P) level of theory and thermodynamic function are calculated at the same level . NBO analysis has been performed.