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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 MgOH (magnesium hydroxide)
2A' CS
1910171554
InChI=1S/Mg.H2O/h;1H2/q+1;/p-1 INChIKey=UNYOJUYSNFGNDV-UHFFFAOYSA-M
B3LYP/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0242 |
0.9822 |
0.0000 |
|
0.9825 |
-0.0031 |
0.0000 |
Mg2 |
0.0242 |
-0.8038 |
0.0000 |
|
-0.8029 |
0.0465 |
0.0000 |
H3 |
-0.4841 |
1.7886 |
0.0000 |
|
1.7745 |
-0.5336 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
Mg2 |
H3 |
O1 |
| 1.7860 |
0.9533 |
Mg2 |
1.7860 |
| 2.6418 |
H3 |
0.9533 |
2.6418 |
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Maximum atom distance is 2.6418Å
between atoms Mg2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Mg2 |
O1 |
H3 |
147.774 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.