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

MP2/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.5997 0.1473 0.0000   0.4099 0.4378 0.1473
S2 -1.2745 1.0222 0.0000   -0.8711 -0.9303 1.0222
F3 0.5997 -1.0395 1.2338   1.3105 -0.4055 -1.0395
F4 0.5997 -1.0395 -1.2338   -0.4907 1.2811 -1.0395
Atom - Atom Distances (Å)
  S1 S2 F3 F4
S1 2.0684 1.7119 1.7119
S2 2.0684 3.0472 3.0472
F3 1.7119 3.0472 2.4675
F4 1.7119 3.0472 2.4675
Maximum atom distance is 3.0472Å 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 107.052 S2 S1 F4 107.052
F3 S1 F4 92.226

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