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 CaS (Calcium sulfide) 1Σ C*V

1910171554
InChI=1S/Ca.S INChIKey=JGIATAMCQXIDNZ-UHFFFAOYSA-N

PBEPBE/3-21G*


Point group is C∞v
Atom Internal
x (Å) y (Å) z (Å)
Ca1 0.0000 0.0000 1.1314
S2 0.0000 0.0000 -1.4142
Atom - Atom Distances (Å)
  Ca1 S2
Ca1 2.5456
S2 2.5456
Maximum atom distance is 2.5456Å between atoms Ca1 and S2.
picture of Calcium sulfide

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