Accurate vibrational spectra and magnetic properties of organic free radicals: the case of H2CN

J Chem Phys. 2005 Jun 8;122(22):224308. doi: 10.1063/1.1924592.

Abstract

We present the structural, magnetic, and vibrational properties of H2CN computed using a second-order perturbative approach in which equilibrium values and harmonic frequencies evaluated at the coupled-cluster level are combined with anharmonic and vibrational averaging contributions obtained by hybrid Hartree-Fock/Kohn-Sham methods. Our computations lead to remarkably accurate results and suggest some revision of the experimental vibrational assignments.