Theoretical investigation of molecular structure and vibrational spectra of 3,5-Diphenyl-4-(3,4,5-Trimethoxybenzylideneamino)-4H-1,2,4-Triazole Molecular

The molecular geometry and vibrational frequencies of 3,5-diphenyl-4-(3,4,5- trimethoxybenzylideneamino)-4H-1,2,4-triazole in the ground state have been calculated using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. The optimized geometric bond lengths obtained by using HF and DFT (B3LYP) show the best agreement with the experimental data. Comparison of the observed fundamental vibrational frequencies of 3,5-diphenyl-4-(3,4,5-trimethoxybenzylideneamino)-4H-1,2,4- triazole with calculated results by density functional B3LYP and Hartree-Fock methods indicate that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems