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

LSDA/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.2948   0.2948 0.0000 0.0000
Li2 0.0000 1.8184 -0.7862   -0.7862 0.0000 1.8184
Li3 0.0000 -1.8184 -0.7862   -0.7862 0.0000 -1.8184
Atom - Atom Distances (Å)
  S1 Li2 Li3
S1 2.1154 2.1154
Li2 2.1154 3.6368
Li3 2.1154 3.6368
Maximum atom distance is 3.6368Å 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 118.541

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