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 S4 (Sulfur tetramer) 1A1 C2V

1910171554
InChI=1S/S4/c1-3-4-2 INChIKey=

wB97X-D/CEP-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 1.1628 1.0090   1.1628 1.0090 0.0000
S2 0.0000 -1.1628 1.0090   -1.1628 1.0090 0.0000
S3 0.0000 1.5969 -1.0090   1.5969 -1.0090 0.0000
S4 0.0000 -1.5969 -1.0090   -1.5969 -1.0090 0.0000
Atom - Atom Distances (Å)
  S1 S2 S3 S4
S1 2.3256 2.0642 3.4188
S2 2.3256 3.4188 2.0642
S3 2.0642 3.4188 3.1937
S4 3.4188 2.0642 3.1937
Maximum atom distance is 3.4188Å between atoms S1 and S4.
picture of Sulfur tetramer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 S2 S4 102.139 S1 S3 S4 77.861
S2 S1 S3 102.139 S2 S4 S3 77.861

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