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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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Geometry for CaOH (Calcium monohydroxide)
2Σ+ C*V
1910171554
InChI=1S/Ca.H2O/h;1H2/q+1;/p-1 INChIKey=KIZFHUJKFSNWKO-UHFFFAOYSA-M
BLYP/6-31G*
Point group is C∞v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| Ca1 |
0.0000 |
0.0000 |
0.6820 |
| O2 |
0.0000 |
0.0000 |
-1.4081 |
| H3 |
0.0000 |
0.0000 |
-2.3753 |
Atom - Atom Distances (Å)
| |
Ca1 |
O2 |
H3 |
| Ca1 |
| 2.0901 |
3.0573 |
| O2 |
2.0901 |
|
0.9672 |
| H3 |
3.0573 |
0.9672 |
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Maximum atom distance is 3.0573Å
between atoms Ca1 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 |
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atom1 |
atom2 |
atom3 |
angle |
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Ca1 |
O2 |
H3 |
180.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.