Abstract

Vibrational spectral analysis and quantum chemical computation based on density functional theory (DFT) has been performed on dimerized form of 4-amino-6-methyl-3phenyl-1,2,4-triazin-5(4H)-one. The geometry, inter- molecular hydrogen bond and harmonic vibrational frequencies of the 4-amino-6-methyl-3phenyl-1,2,4-triazin-5(4H)-one molecule have been investigated with the help of B3LYP method. The calculated molecular geometry has been compared with the experimental data. The various intramolecular interactions have been exposed by natural bond orbital analysis (NBO). Mullikan population analysis was performed on the atomic charges and the HOMO-LUMO energies were calculated.