Ab initio study on the vibrational spectrum of fluorine fluorosulfate

The optimized geometry, harmonic force field and infrared intensities of FOSO2F were calculated at ab initio HF/SCF level with 6-31G* basis set. The theoretical force field was scaled using the scaled quantum mechanical method of Pulay. The average deviation between the experimental and computed frequencies was 6.3 cm(-1). The assignment of the fundamentals for this molecule was also performed according to the potential energy distribution and the ab initio IR intensities.