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=

PBE1PBE/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 1.0692 0.9219   1.0692 0.9219 0.0000
S2 0.0000 -1.0692 0.9219   -1.0692 0.9219 0.0000
S3 0.0000 1.5956 -0.9219   1.5956 -0.9219 0.0000
S4 0.0000 -1.5956 -0.9219   -1.5956 -0.9219 0.0000
Atom - Atom Distances (Å)
  S1 S2 S3 S4
S1 2.1383 1.9174 3.2405
S2 2.1383 3.2405 1.9174
S3 1.9174 3.2405 3.1913
S4 3.2405 1.9174 3.1913
Maximum atom distance is 3.2405Å 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 105.937 S1 S3 S4 74.063
S2 S1 S3 105.937 S2 S4 S3 74.063

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