A critical analysis of the structure and vibrational frequencies of F2NO+ and Cl2NO+ from accurate quantum chemical computations

The structures and vibrational spectra of the title compounds have been computed by the coupled cluster approach using a hierarchical series of basis sets. The theoretical and experimental results are in good agreement for F2NO+, whereas this is not the case for Cl2NO+. We therefore suggest an experimental reinvestigation of the salt compound containing Cl2NO+.