Theoretical simulation of the six fundamental frequencies of trans-HONO in the gas phase and in rare gas matrices

Five of the six experimental gas-phase fundamental frequencies of trans-HONO (except ν(NO)) are simulated fairly well by anharmonic calculations at B3LYP with the basis set 6-311++(2df,2pd) or 6-311++(3df,3pd). As far as the argon, krypton, and xenon matrix effect on the molecule is concerned, the matrix-induced frequency shifts of the six fundamental modes are simulated reasonably within the framework of polarizable continuum model with integral equation formalism (IEF-PCM) by harmonic calculations at B3LYP with any of the three basis sets 6-311++(df,pd), 6-311++(2df,2pd), and 6-311++(3df,3pd).