The molecular geometry,electronic structure,thermochemistry and infrared spectra of [Mg(CHZ)3](ClO4)2 and [Mg(CHZ)3](NO3)2 were comparatively studied using the Heyd-Scuseria-Ernzerhof(HSE) screened hybrid density functional with 6-31G** basis set.The experimental results show that the complexes have six-coordinated octahedron feature,and the metal-ligand interactions are predominantly ionic in nature.The calculated heats of formation predict that [Mg(CHZ)3](NO3)2 is more stable than [Mg(CHZ)3](ClO4)2.Detailed NBO analyses indicate that the ligand-anion interaction plays an important role in the stability for these two energetic complexes.Moreover,the stretching vibration frequencies of N-H bonds shift to lower wave number compared to the free CHZ ligand,which are caused by the delocalizations from N-H bond orbital to lone-pair electron antibond orbital of magnesium. The molecular geometry, electronic structure, thermochemistry and infrared spectra of [Mg (CHZ) 3] (ClO4) 2 and [Mg (CHZ) 3] (NO3) 2 were comparatively studied using the Heyd- Scuseria-Ernzerhof density functional with 6-31G ** basis set. The experimental results show that the complexes have six-coordinated octahedron feature, and the metal-ligand interactions are predominantly ionic in nature. calculated heats of formation predict that [Mg (CHZ) 3 ] (NO3) 2 is more stable than [Mg (CHZ) 3] (ClO4) 2. Detailed NBO analyzes indicate that the ligand-anion interaction plays an important role in the stability for these two energetic complexes. More than that, of NH bonds shift to lower wave number compared to the free CHZ ligand, which are caused by the delocalizations from NH bond orbital to lone-pair electron antibond orbital of magnesium.