Rotational spectra of isotopic species of SO2F2: experimental and ab initio structures

Abstract The rotational spectra of 34 SO 2 F 2 and S 18 O 16 OF 2 have been measured in their ground vibrational state between 9 and 110 GHz. Accurate rotational constants have been derived. Various experimental structures including the average structure have been determined. The ab initio structure has been calculated at the CCSD(T) level of theory. The different structures are compared and the best equilibrium structure is the ab initio structure: r e (SO)=1.401 (3) A, r e (SF)=1.532 (3) A, ∠ e (OSO)=124.91(20)°, ∠ e (FSF)=95.53 (20)°.