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

BLYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.6041 0.1326 0.0000   0.4100 0.4437 0.1326
S2 -1.2837 1.0760 0.0000   -0.8712 -0.9428 1.0760
F3 0.6041 -1.0743 1.3044   1.3680 -0.4416 -1.0743
F4 0.6041 -1.0743 -1.3044   -0.5480 1.3289 -1.0743
Atom - Atom Distances (Å)
  S1 S2 F3 F4
S1 2.1104 1.7771 1.7771
S2 2.1104 3.1447 3.1447
F3 1.7771 3.1447 2.6087
F4 1.7771 3.1447 2.6087
Maximum atom distance is 3.1447Å 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 107.673 S2 S1 F4 107.673
F3 S1 F4 94.442

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