In this study, a novel hybrid organic-inorganic compound, 4-(ammoniummethyl)pyridinium tetracholoraobaltate(II) monohydrate, with non-centrosymmetric properties have been synthesized and characterized by several techniques of powder single-crystal X-ray diffraction, infrared IR UV–Visible spectroscopies, calorimetric (DSC) the thermogravimetric (TG) analysis. The crystallization compound was found in monoclinic system P 2 1 space group. Additionally, optimized structures cation, anion using B3LYP method 6-311++G(d,p) 6-31+G(d) basis sets shown good correlations experimental data complete vibrational assignments force constants are reported for three species. surface morphology micrographs were checked scanning electron microscopy (SEM). absorption spectrum has used to study optical energy gap our compound. Hirshfeld (HS) analysis associated matched up 2D fingerprint plots confirm existence intermolecular non-covalent interactions confirmed topological approaches: Quantum Theory Atom-in-Molecules (QTAIM), reduced density gradient (RDG) molecular electrostatic potential (MEP). frontier orbitals HOMO LUMO investigated chemical reactivity kinetic stability.