|
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 CaH2 (Calcium Hydride)
1Σg D*H
1910171554
InChI=1S/Ca.2H INChIKey=FAQLAUHZSGTTLN-UHFFFAOYSA-N
CBS-Q
Point group is D∞h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| Ca1 |
0.0000 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1121 |
| H3 |
0.0000 |
0.0000 |
-2.1121 |
Atom - Atom Distances (Å)
| |
Ca1 |
H2 |
H3 |
| Ca1 |
| 2.1121 |
2.1121 |
| H2 |
2.1121 |
| 4.2242 |
| H3 |
2.1121 |
4.2242 |
|
Maximum atom distance is 4.2242Å
between atoms H2 and H3.
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 |
|
H2 |
Ca1 |
H3 |
180.000 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.