Line position analysis of the (ν9,ν7,ν3) bending triad of SO2F2 using the C2vTop Data System

Abstract Sulfuryl fluoride (SO 2 F 2 ) is of a fundamental interest due to its nearly tetrahedral symmetry, making it, thereby, an intermediate case between spherical and asymmetric-top molecules. It is also a widely-used insecticide and an atmospheric pollutant. A new high-resolution infrared spectrum of the ( ν 9 , ν 7 , ν 3 ) bending triad of SO 2 F 2 in the 550 cm −1 region has been recorded at 165 K with a spectral resolution of 0.00102 cm −1 at the AILES beamline of the SOLEIL Synchrotron. Analysis has been performed in the O ( 3 ) ⊃ T d ⊃ C 2 v group chain using a specific model and programs based on tensorial formalism, group theory and vibrational extrapolation method. This model is adapted to the case of XY 2 Z 2 asymmetric-top molecules with C 2 v symmetry developed by Rotger et al. (2002). This approach enables studying any rovibrational band or polyad with a systematic development of all rovibrational interactions. A total of 6058 IR lines has been assigned and fitted in position with a global root mean square deviation (RMS) of 0.484  ×  10 −3  cm −1 . This result improves the previous analyses performed by Burger et al. (2002) and Rotger et al. (2006).