Density functional theory calculation and vibrational spectroscopy study of 2-amino-4,6-dimethyl pyrimidine (ADMP)

► Complete vibrational analysis of 2-amino-4,6-dimethyl pyrimidine was performed on the basis of DFT calculations at the B3LYP/6-31+G and B3LYP/6-311++G levels of the theory. ► The assignments of the most of the fundamentals of the title compound provided in this work are quite comparable and unambiguous. ► The closer agreement is obtained between the calculated and the observed frequencies and the TED calculations are also supporting the assignments made for various functional groups present in the molecule. ► The results confirm the ability of the methodology applied for interpretation of the vibrational spectra of the title compound in the solid phase.