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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=
HF/cc-pVQZ
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 |
1.6740 |
0.0000 |
|
-0.7705 |
1.4861 |
0.0000 |
| O3 |
-1.4497 |
-0.8370 |
0.0000 |
|
-0.9018 |
-1.4103 |
0.0000 |
| O4 |
1.4497 |
-0.8370 |
0.0000 |
|
1.6723 |
-0.0758 |
0.0000 |
| H5 |
-0.7434 |
2.2412 |
0.0000 |
|
-1.6915 |
1.6476 |
0.0000 |
| H6 |
-1.5693 |
-1.7644 |
0.0000 |
|
-0.5811 |
-2.2887 |
0.0000 |
| H7 |
2.3126 |
-0.4769 |
0.0000 |
|
2.2726 |
0.6411 |
0.0000 |
Atom - Atom Distances (Å)
| |
Al1 |
O2 |
O3 |
O4 |
H5 |
H6 |
H7 |
| Al1 |
| 1.6740 |
1.6740 |
1.6740 |
2.3613 |
2.3613 |
2.3613 |
| O2 |
1.6740 |
| 2.8994 |
2.8994 |
0.9351 |
3.7796 |
3.1582 |
| O3 |
1.6740 |
2.8994 |
| 2.8994 |
3.1582 |
0.9351 |
3.7796 |
| O4 |
1.6740 |
2.8994 |
2.8994 |
| 3.7796 |
3.1582 |
0.9351 |
| H5 |
2.3613 |
0.9351 |
3.1582 |
3.7796 |
| 4.0899 |
4.0899 |
| H6 |
2.3613 |
3.7796 |
0.9351 |
3.1582 |
4.0899 |
| 4.0899 |
| H7 |
2.3613 |
3.1582 |
3.7796 |
0.9351 |
4.0899 |
4.0899 |
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Maximum atom distance is 4.0899Å
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 |
127.346 |
|
Al1 |
O3 |
H6 |
127.346 |
|
Al1 |
O4 |
H7 |
127.346 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.