Spectroscopy: IR/Raman: Normal modes of vibration of 1,3,5-triazin

All these geometries and frequencies were theoretically found at the DFT-B3LYP level of theory (6-31G(d,p) basis sets for light atoms and Stuttgart ECPs for the heaviest ones; an empirical harmonic vibrational frequency scale factor of 0.94 has systematically been applied to theoretical frequencies)

More information about infrared spectroscopy on Wikipedia