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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=
CCSD/cc-pVTZ
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 |
1.6980 |
0.0000 |
|
-0.9938 |
1.3768 |
0.0000 |
| O3 |
-1.4705 |
-0.8490 |
0.0000 |
|
-0.6954 |
-1.5491 |
0.0000 |
| O4 |
1.4705 |
-0.8490 |
0.0000 |
|
1.6892 |
0.1723 |
0.0000 |
| H5 |
-0.8104 |
2.2001 |
0.0000 |
|
-1.9448 |
1.3095 |
0.0000 |
| H6 |
-1.5001 |
-1.8018 |
0.0000 |
|
-0.1617 |
-2.3390 |
0.0000 |
| H7 |
2.3105 |
-0.3982 |
0.0000 |
|
2.1065 |
1.0294 |
0.0000 |
Atom - Atom Distances (Å)
| |
Al1 |
O2 |
O3 |
O4 |
H5 |
H6 |
H7 |
| Al1 |
| 1.6980 |
1.6980 |
1.6980 |
2.3446 |
2.3446 |
2.3446 |
| O2 |
1.6980 |
| 2.9410 |
2.9410 |
0.9533 |
3.8078 |
3.1197 |
| O3 |
1.6980 |
2.9410 |
| 2.9410 |
3.1197 |
0.9533 |
3.8078 |
| O4 |
1.6980 |
2.9410 |
2.9410 |
| 3.8078 |
3.1197 |
0.9533 |
| H5 |
2.3446 |
0.9533 |
3.1197 |
3.8078 |
| 4.0609 |
4.0609 |
| H6 |
2.3446 |
3.8078 |
0.9533 |
3.1197 |
4.0609 |
| 4.0609 |
| H7 |
2.3446 |
3.1197 |
3.8078 |
0.9533 |
4.0609 |
4.0609 |
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Maximum atom distance is 4.0609Å
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 |
121.780 |
|
Al1 |
O3 |
H6 |
121.780 |
|
Al1 |
O4 |
H7 |
121.780 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.