[Optimization of melamine structure using density functional theory and vibrational spectra studies].

Melamine was used in foodstuff and feed industry as a feed additive occasionally. In the present work, melamine geometry structure was optimized by density functional theory (DFT) method. Raman and infrared spectra were calculated based on MP2/6-31G sets and DFT/DGTIVP sets, and then two theoretical Raman spectra were carefully compared with other experimental spectra.