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) 1AG D2H

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

CCSD(T)=FULL/aug-cc-pVQZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.9475 1.2693   1.2693 0.9475 0.0000
S2 0.0000 0.9475 -1.2693   -1.2693 0.9475 0.0000
S3 0.0000 -0.9475 1.2693   1.2693 -0.9475 0.0000
S4 0.0000 -0.9475 -1.2693   -1.2693 -0.9475 0.0000
Atom - Atom Distances (Å)
  S1 S2 S3 S4
S1 2.5387 1.8951 3.1680
S2 2.5387 3.1680 1.8951
S3 1.8951 3.1680 2.5387
S4 3.1680 1.8951 2.5387
Maximum atom distance is 3.1680Å 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 90.000 S1 S3 S4 90.000
S2 S1 S3 90.000 S2 S4 S3 90.000

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