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

QCISD/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.6241 0.1366 0.0000   0.4273 0.4548 0.1366
S2 -1.3262 1.0411 0.0000   -0.9080 -0.9665 1.0411
F3 0.6241 -1.0469 1.2370   1.3288 -0.3921 -1.0469
F4 0.6241 -1.0469 -1.2370   -0.4742 1.3018 -1.0469
Atom - Atom Distances (Å)
  S1 S2 F3 F4
S1 2.1498 1.7119 1.7119
S2 2.1498 3.1134 3.1134
F3 1.7119 3.1134 2.4739
F4 1.7119 3.1134 2.4739
Maximum atom distance is 3.1134Å 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 106.910 S2 S1 F4 106.910
F3 S1 F4 92.533

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