For a set of 17 selected chlorinated and polychlorinated phenols and cyclo-C 5 compounds, energy minimum structures, harmonic vibrational wavenumbers ω e, principal moments of inertia I A, I B, and I C, heat capacities C p o ( T), entropies S o ( T), thermal energy contents H o ( T)− H o (0), and standard enthalpies of formation Δ f H o ( T) were calculated at the ab initio G3MP2B3 level of theory and presented for T=298.15 K. The eight radicals of this set are characterized, in addition, by total atomic spin densities ρ as well as by isotropic hyperfine coupling constants A iso. The relationships between the radicals and their parent molecules are investigated, and the corresponding bond dissociation energies are presented.