|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for H3AlO3 (Aluminum hydroxide)
1A' C3H
1910171554
InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3 INChIKey=
HF/STO-3G
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 |
1.6700 |
0.0000 |
|
0.3687 |
-1.6288 |
0.0000 |
| O3 |
-1.4463 |
-0.8350 |
0.0000 |
|
1.2262 |
1.1337 |
0.0000 |
| O4 |
1.4463 |
-0.8350 |
0.0000 |
|
-1.5949 |
0.4951 |
0.0000 |
| H5 |
-0.9246 |
2.0061 |
0.0000 |
|
1.3447 |
-1.7524 |
0.0000 |
| H6 |
-1.2750 |
-1.8038 |
0.0000 |
|
0.8453 |
2.0407 |
0.0000 |
| H7 |
2.1996 |
-0.2023 |
0.0000 |
|
-2.1900 |
-0.2883 |
0.0000 |
Atom - Atom Distances (Å)
| |
Al1 |
O2 |
O3 |
O4 |
H5 |
H6 |
H7 |
| Al1 |
| 1.6700 |
1.6700 |
1.6700 |
2.2089 |
2.2089 |
2.2089 |
| O2 |
1.6700 |
| 2.8925 |
2.8925 |
0.9838 |
3.7003 |
2.8886 |
| O3 |
1.6700 |
2.8925 |
| 2.8925 |
2.8886 |
0.9838 |
3.7003 |
| O4 |
1.6700 |
2.8925 |
2.8925 |
| 3.7003 |
2.8886 |
0.9838 |
| H5 |
2.2089 |
0.9838 |
2.8886 |
3.7003 |
| 3.8259 |
3.8259 |
| H6 |
2.2089 |
3.7003 |
0.9838 |
2.8886 |
3.8259 |
| 3.8259 |
| H7 |
2.2089 |
2.8886 |
3.7003 |
0.9838 |
3.8259 |
3.8259 |
|
Maximum atom distance is 3.8259Å
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 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Al1 |
O2 |
H5 |
109.976 |
|
Al1 |
O3 |
H6 |
109.976 |
|
Al1 |
O4 |
H7 |
109.976 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.