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Laser ablated Be atoms have been reacted with acetonitrile molecules in 4 K solid neon matrix. The diberyllium products BeBeNCCH₃ and CNBeBeCH₃ have been identified by D and ¹³C isotopic substitutions and quantum chemical calculations. The stabilization of the diberyllium species is rationalized from the formation of the real Be−Be single bonds with bond distances as 2.077 and 2.058 Å and binding energies as −27.1 and −77.2 kcal/mol calculated at CCSD (T)/aug-cc-pVTZ level of theory for BeBeNCCH₃ and CNBeBeCH₃, respectively. EDA-NOCV analysis described the interaction between Be₂ and NC···CH₃ fragments as Lewis “acid−base” interactions. In the complexes, the Be₂ moiety carries positive charges which transfer from antibonding orbital of Be₂ to the bonding fragments significantly strengthen the Be−Be bonds that are corroborated by AIM, LOL and NBO analyses. In addition, mono beryllium products BeNCCH₃, CNBeCH₃, HBeCH₂CN and HBeNCCH₂ have also been observed in our experiments.