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The molecular structure of bis(2-isobutyrylamidophenyl)amine (H3LNNN) has been determined from single-crystal X-ray diffraction data. The crystal packing of H3LNNN is governed by the N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen-bonding and C-H center dot center dot center dot pi stacking interactions between the vicinal molecules. The intermolecular interactions in the crystal structure of H3L(NNN) have been also examined via Hirshfeld surface analysis and fingerprint plots. The Hirshfeld surface analysis showed that the important role of N-H center dot center dot center dot O and C- H center dot center dot center dot pi interactions in the solid-state structure of H3LNNN. The molecular structure, vibrational frequencies, and infrared intensities of H3LNNN were computed by ab initio HF and DFT (B3LYP, B3PW91, and BLYP) methods using the 6-31G(d,p) basis set. The computed theoretical geometric parameters were compared with the corresponding single crystal structure of H3LNNN. The harmonic vibrations calculated for the title compound by the B3LYP method are in good agreement with the experimental IR spectral data. The theoretical vibrational spectrum of the H3LNNN compound was interpreted through potential energy distributions using the SQM Version 2.0 program. The performance of the used methods and the scaling factor values were calculated with PAVF Version 1.0 program.