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 D2D

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

wB97X-D/STO-3G


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 1.4749 0.2477   1.0966 0.9864 0.2477
S2 0.0000 -1.4749 0.2477   -1.0966 -0.9864 0.2477
S3 -1.4749 0.0000 -0.2477   0.9864 -1.0966 -0.2477
S4 1.4749 0.0000 -0.2477   -0.9864 1.0966 -0.2477
Atom - Atom Distances (Å)
  S1 S2 S3 S4
S1 2.9499 2.1439 2.1439
S2 2.9499 2.1439 2.1439
S3 2.1439 2.1439 2.9499
S4 2.1439 2.1439 2.9499
Maximum atom distance is 2.9499Å between atoms S1 and S2.
picture of Sulfur tetramer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 S2 S4 46.530 S1 S3 S4 46.530
S2 S1 S3 46.530 S2 S4 S3 46.530

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