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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 H3AlO3 (Aluminum hydroxide)
1A' C3H
1910171554
InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3 INChIKey=
MP3/6-311+G(3df,2p)
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 |
1.6872 |
0.0000 |
|
1.6819 |
0.1334 |
0.0000 |
| O3 |
-1.4611 |
-0.8436 |
0.0000 |
|
-0.7254 |
-1.5232 |
0.0000 |
| O4 |
1.4611 |
-0.8436 |
0.0000 |
|
-0.9564 |
1.3899 |
0.0000 |
| H5 |
-0.7724 |
2.2381 |
0.0000 |
|
2.2922 |
-0.5931 |
0.0000 |
| H6 |
-1.5521 |
-1.7880 |
0.0000 |
|
-1.6597 |
-1.6886 |
0.0000 |
| H7 |
2.3245 |
-0.4502 |
0.0000 |
|
-0.6325 |
2.2816 |
0.0000 |
Atom - Atom Distances (Å)
| |
Al1 |
O2 |
O3 |
O4 |
H5 |
H6 |
H7 |
| Al1 |
| 1.6872 |
1.6872 |
1.6872 |
2.3677 |
2.3677 |
2.3677 |
| O2 |
1.6872 |
| 2.9222 |
2.9222 |
0.9488 |
3.8060 |
3.1577 |
| O3 |
1.6872 |
2.9222 |
| 2.9222 |
3.1577 |
0.9488 |
3.8060 |
| O4 |
1.6872 |
2.9222 |
2.9222 |
| 3.8060 |
3.1577 |
0.9488 |
| H5 |
2.3677 |
0.9488 |
3.1577 |
3.8060 |
| 4.1009 |
4.1009 |
| H6 |
2.3677 |
3.8060 |
0.9488 |
3.1577 |
4.1009 |
| 4.1009 |
| H7 |
2.3677 |
3.1577 |
3.8060 |
0.9488 |
4.1009 |
4.1009 |
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Maximum atom distance is 4.1009Å
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 |
125.502 |
|
Al1 |
O3 |
H6 |
125.502 |
|
Al1 |
O4 |
H7 |
125.502 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.