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The [NH, C, N, O] and the [NH, C, N, S] molecular systems were investigated by computational and matrix-isolation spectroscopic methods. The determination of the equilibrium structures and relative energies by CCSD(T) method was followed by the computation of the harmonic and anharmonic vibrational wavenumbers, infrared intensities, relative Raman activities, and UV excitation energies. These computed data were used to assist the identification of products obtained by UV laser photolysis of 3,4-diaminofurazan and 3,4-diaminothiadiazole in low-temperature Ar and Kr matrices. It is shown that two open-chain HNNCX and HNCNX and one cyclic HNC(NX) (X = O, S) isomers are generated in the case of both systems. Except for HNNCO and HNCNS, the present study reports the first generation and spectroscopic identification of these compounds.

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