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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=
wB97X-D/SDD
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 |
1.6858 |
0.0000 |
|
1.6857 |
0.0091 |
0.0000 |
| O3 |
-1.4599 |
-0.8429 |
0.0000 |
|
-0.8350 |
-1.4645 |
0.0000 |
| O4 |
1.4599 |
-0.8429 |
0.0000 |
|
-0.8508 |
1.4553 |
0.0000 |
| H5 |
-0.4862 |
2.5056 |
0.0000 |
|
2.5082 |
-0.4727 |
0.0000 |
| H6 |
-1.9268 |
-1.6739 |
0.0000 |
|
-1.6634 |
-1.9358 |
0.0000 |
| H7 |
2.4130 |
-0.8317 |
0.0000 |
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-0.8447 |
2.4085 |
0.0000 |
Atom - Atom Distances (Å)
| |
Al1 |
O2 |
O3 |
O4 |
H5 |
H6 |
H7 |
| Al1 |
| 1.6858 |
1.6858 |
1.6858 |
2.5523 |
2.5523 |
2.5523 |
| O2 |
1.6858 |
| 2.9198 |
2.9198 |
0.9532 |
3.8729 |
3.4871 |
| O3 |
1.6858 |
2.9198 |
| 2.9198 |
3.4871 |
0.9532 |
3.8729 |
| O4 |
1.6858 |
2.9198 |
2.9198 |
| 3.8729 |
3.4871 |
0.9532 |
| H5 |
2.5523 |
0.9532 |
3.4871 |
3.8729 |
| 4.4208 |
4.4208 |
| H6 |
2.5523 |
3.8729 |
0.9532 |
3.4871 |
4.4208 |
| 4.4208 |
| H7 |
2.5523 |
3.4871 |
3.8729 |
0.9532 |
4.4208 |
4.4208 |
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Maximum atom distance is 4.4208Å
between atoms H5 and H6.
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 |
149.327 |
|
Al1 |
O3 |
H6 |
149.327 |
|
Al1 |
O4 |
H7 |
149.327 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.