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