We have performed ab-initio total-energy calculations using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT) to study structural parameters, elastic, electronic, chemical bonding, and optical properties of trigonal CdI 2 . The calculated lattice parameters and independent elastic constants are in good agreement with previous experimental works. The bulk, shear, and Young's moduli, Poisson coefficients are obtained using Voigt-Reuss-Hill method. According to the calculations of band structure, density of states and charge densities, electronic, and chemical-bonding properties have been studied. The complex dielectric functions, refractive index, and extinction coefficient are calculated and analyzed.