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

B1B95/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.5336 0.1474 0.0000   -0.2541 0.0000 0.4918
S2 -1.1339 0.9785 0.0000   1.4883 0.0000 -0.1680
F3 0.5336 -1.0009 1.1729   -1.0971 1.1729 -0.2879
F4 0.5336 -1.0009 -1.1729   -1.0971 -1.1729 -0.2879
Atom - Atom Distances (Å)
  S1 S2 F3 F4
S1 1.8631 1.6414 1.6414
S2 1.8631 2.8415 2.8415
F3 1.6414 2.8415 2.3458
F4 1.6414 2.8415 2.3458
Maximum atom distance is 2.8415Å 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 108.184 S2 S1 F4 108.184
F3 S1 F4 91.212

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