Applying the time dependent ab initio and DFT methods under the PCM formalism, the ground and excited state geometries of the benzene-ICl complex have been optimized at the HF, B3LYP and MPW1PW91 levels in gas phase and in CCl4 medium. The I atom of ICl is oriented towards the benzene ring; the I-Cl bond is above a C-C bond being slightly inclined (approximate to 7 degrees) to the C-6-axis of benzene. Complexation increases the I-Cl bond length. The CT absorbtion band, located by calculating the ground-to-excited state transition electric dipole moments of the complex, agree well with reported experimental value. (c) 2006 Elsevier B.V. All rights reserved.