return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for F2SO (Thionyl Fluoride) 1A' CS

1910171554
InChI=1S/F2OS/c1-4(2)3 INChIKey=LSJNBGSOIVSBBR-UHFFFAOYSA-N

B3LYPultrafine/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.2525 0.3736 0.0000   0.1362 0.2126 0.3736
O2 -1.0731 0.9800 0.0000   -0.5789 -0.9035 0.9800
F3 0.2525 -0.7676 1.2013   1.1477 -0.4355 -0.7676
F4 0.2525 -0.7676 -1.2013   -0.8753 0.8607 -0.7676
Atom - Atom Distances (Å)
  S1 O2 F3 F4
S1 1.4577 1.6570 1.6570
O2 1.4577 2.5009 2.5009
F3 1.6570 2.5009 2.4026
F4 1.6570 2.5009 2.4026
Maximum atom distance is 2.5009Å between atoms O2 and F3.
picture of Thionyl Fluoride
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 S1 F3 106.649 O2 S1 F4 106.649
F3 S1 F4 92.936

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.