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

CCD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.5382 0.1348 0.0000   0.3665 0.3941 0.1348
S2 -1.1438 0.9767 0.0000   -0.7789 -0.8375 0.9767
F3 0.5382 -0.9880 1.1516   1.2098 -0.3901 -0.9880
F4 0.5382 -0.9880 -1.1516   -0.4767 1.1784 -0.9880
Atom - Atom Distances (Å)
  S1 S2 F3 F4
S1 1.8809 1.6084 1.6084
S2 1.8809 2.8311 2.8311
F3 1.6084 2.8311 2.3032
F4 1.6084 2.8311 2.3032
Maximum atom distance is 2.8311Å 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 108.208 S2 S1 F4 108.208
F3 S1 F4 91.449

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