Molecular structure and infrared spectra of (HXeCN)n (n = 2, 3 or 4)

► Molecular structures of the HXeCN dimer, trimer, and tetramer were investigated. ► The N⋯Xe intermonomeric interaction is the most important one. ► Stabilization energy of the dimer is 12.36 kcal/mol at the CCSD(T) level.