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 Li2S (dilithium sulfide) 1A1 C2V

1910171554
InChI=1S/2Li.S INChIKey=ZWDBUTFCWLVLCQ-UHFFFAOYSA-N

CCD/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.2623   0.0000 0.2623 0.0000
Li2 0.0000 1.8624 -0.6994   1.8624 -0.6994 0.0000
Li3 0.0000 -1.8624 -0.6994   -1.8624 -0.6994 0.0000
Atom - Atom Distances (Å)
  S1 Li2 Li3
S1 2.0960 2.0960
Li2 2.0960 3.7247
Li3 2.0960 3.7247
Maximum atom distance is 3.7247Å between atoms Li2 and Li3.
picture of dilithium sulfide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Li2 S1 Li3 125.381

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