The theoretical investigation of polycyclic saturated tetrazine is a novel process, and the reaction of 1,2,4,5‐tetrazine with diazomethane that undergoes polymerization reaction has been studied by using a computational method, and it gives dinitrogen (N2) as the major product. The spectroscopic studies, bond length, bond angle, heat of formation, and densities are measure of investigations in this communication. The theoretical evidence of the possibility to synthesize polycyclic saturated tetrazine is a major challenge for nitrogen‐rich chemistry.