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 H2S2 (Disulfane) 1A C2

1910171554
InChI=1S/H2S2/c1-2/h1-2H INChIKey=BWGNESOTFCXPMA-UHFFFAOYSA-N

BLYP/STO-3G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 1.0720 -0.0556   1.0714 0.0373 -0.0556
S2 0.0000 -1.0720 -0.0556   -1.0714 -0.0373 -0.0556
H3 1.0117 1.1601 0.8902   1.1242 1.0515 0.8902
H4 -1.0117 -1.1601 0.8902   -1.1242 -1.0515 0.8902
Atom - Atom Distances (Å)
  S1 S2 H3 H4
S1 2.1441 1.3878 2.6269
S2 2.1441 2.6269 1.3878
H3 1.3878 2.6269 3.0785
H4 2.6269 1.3878 3.0785
Maximum atom distance is 3.0785Å between atoms H3 and H4.
picture of Disulfane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 S2 H4 93.637 S2 S1 H3 93.637

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