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

B1B95/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.5349 0.1476 0.0000   0.3652 0.3908 0.1476
S2 -1.1366 0.9822 0.0000   -0.7761 -0.8304 0.9822
F3 0.5349 -1.0043 1.1724   1.2218 -0.4097 -1.0043
F4 0.5349 -1.0043 -1.1724   -0.4914 1.1913 -1.0043
Atom - Atom Distances (Å)
  S1 S2 F3 F4
S1 1.8683 1.6436 1.6436
S2 1.8683 2.8486 2.8486
F3 1.6436 2.8486 2.3449
F4 1.6436 2.8486 2.3449
Maximum atom distance is 2.8486Å 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 108.245 S2 S1 F4 108.245
F3 S1 F4 91.017

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