Equilibrium Structure and Fundamental Vibrational Wavenumbers in Difluorosilanone: An ab Initio Study

High‐level ab initio calculations with large basis sets have been performed for difluorosilanone, F₂SiO. Based on these calculations, an empirically corrected theoretical equilibrium structure is derived: r_e(SiO) = 149.8(1) pm, r_e(SiF) = 155.5(1) pm, α_e(FSiF) = 104.7(3)°. Furthermore, these calculations confirm the experimental assignments of the observed infrared bands to the fundamentals in F₂SiO, except for ν₃. The previous assignment of ν₃ appears to be incorrect and should be reinvestigated.