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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CaH2 (Calcium Hydride)
1A1 C2V
1910171554
InChI=1S/Ca.2H INChIKey=FAQLAUHZSGTTLN-UHFFFAOYSA-N
B3LYP/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Ca1 |
0.0000 |
0.0000 |
0.0581 |
|
0.0581 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
1.9268 |
-0.5810 |
|
-0.5810 |
0.0000 |
1.9268 |
| H3 |
0.0000 |
-1.9268 |
-0.5810 |
|
-0.5810 |
0.0000 |
-1.9268 |
Atom - Atom Distances (Å)
| |
Ca1 |
H2 |
H3 |
| Ca1 |
| 2.0300 |
2.0300 |
| H2 |
2.0300 |
| 3.8536 |
| H3 |
2.0300 |
3.8536 |
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Maximum atom distance is 3.8536Å
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 |
143.299 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.