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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 H3AlO3 (Aluminum hydroxide)
1A' C3H
1910171554
InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3 INChIKey=
PBEPBE/6-311G*
Point group is C3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Al1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
1.7158 |
0.0000 |
|
1.6394 |
0.5065 |
0.0000 |
| O3 |
-1.4860 |
-0.8579 |
0.0000 |
|
-0.3811 |
-1.6730 |
0.0000 |
| O4 |
1.4860 |
-0.8579 |
0.0000 |
|
-1.2583 |
1.1665 |
0.0000 |
| H5 |
-0.8138 |
2.2365 |
0.0000 |
|
2.3771 |
-0.1174 |
0.0000 |
| H6 |
-1.5300 |
-1.8231 |
0.0000 |
|
-1.2902 |
-1.9999 |
0.0000 |
| H7 |
2.3438 |
-0.4135 |
0.0000 |
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-1.0869 |
2.1173 |
0.0000 |
Atom - Atom Distances (Å)
| |
Al1 |
O2 |
O3 |
O4 |
H5 |
H6 |
H7 |
| Al1 |
| 1.7158 |
1.7158 |
1.7158 |
2.3800 |
2.3800 |
2.3800 |
| O2 |
1.7158 |
| 2.9719 |
2.9719 |
0.9661 |
3.8555 |
3.1666 |
| O3 |
1.7158 |
2.9719 |
| 2.9719 |
3.1666 |
0.9661 |
3.8555 |
| O4 |
1.7158 |
2.9719 |
2.9719 |
| 3.8555 |
3.1666 |
0.9661 |
| H5 |
2.3800 |
0.9661 |
3.1666 |
3.8555 |
| 4.1223 |
4.1223 |
| H6 |
2.3800 |
3.8555 |
0.9661 |
3.1666 |
4.1223 |
| 4.1223 |
| H7 |
2.3800 |
3.1666 |
3.8555 |
0.9661 |
4.1223 |
4.1223 |
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Maximum atom distance is 4.1223Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
Al1 |
O3 |
120.000 |
|
O2 |
Al1 |
O4 |
120.000 |
|
O3 |
Al1 |
O4 |
120.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Al1 |
O2 |
H5 |
122.610 |
|
Al1 |
O3 |
H6 |
122.610 |
|
Al1 |
O4 |
H7 |
122.610 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.