Ab initio self-consistent field results at the UHF/6-31G* and UHF-DZP levels for harmonic vibrational frequencies of symmetric NO3 with C2v, Cs, and D3h symmetry; cis and trans forms of OONO are reported. At both levels of calculations (6-31G* and DZP), the theoretical vibrational frequencies for C2v sym-NO3 are in agreement with the recent experimental results. Our calculations for cis and trans isomers of OONO show large deviations from the only observed vibrational frequency (1838 cm-1) for trans OONO. The trans isomer of OONO is predicted to be more stable than the cis isomer by approximately 2 kcal/mol and in each case, the ground state for OONO is predicted to be 2A″.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry