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 S2F2 (Thio-thionyl fluoride) 1A' CS

1910171554
InChI=1S/F2S2/c1-4(2)3 INChIKey=KBYVSSUWTLBZTB-UHFFFAOYSA-N

HF/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.6134 0.1559 0.0000   -0.4507 -0.4162 0.1559
S2 -1.3035 1.0162 0.0000   0.9576 0.8844 1.0162
F3 0.6134 -1.0418 1.2397   0.3904 -1.3269 -1.0418
F4 0.6134 -1.0418 -1.2397   -1.2917 0.4946 -1.0418
Atom - Atom Distances (Å)
  S1 S2 F3 F4
S1 2.1011 1.7238 1.7238
S2 2.1011 3.0736 3.0736
F3 1.7238 3.0736 2.4794
F4 1.7238 3.0736 2.4794
Maximum atom distance is 3.0736Å between atoms S2 and F3.
picture of Thio-thionyl fluoride
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 S1 F3 106.528 S2 S1 F4 106.528
F3 S1 F4 91.972

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