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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 AlCl3 (Aluminum trichloride)
1A1' D3H
1910171554
InChI=1S/Al.3ClH/h;3*1H/q+3;;;/p-3 INChIKey=VSCWAEJMTAWNJL-UHFFFAOYSA-K
MP2/3-21G
Point group is D3h
Atom |
Internal |
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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 |
Cl2 |
0.0000 |
2.1793 |
0.0000 |
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0.0000 |
2.1793 |
0.0000 |
Cl3 |
1.8874 |
-1.0897 |
0.0000 |
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1.8874 |
-1.0897 |
0.0000 |
Cl4 |
-1.8874 |
-1.0897 |
0.0000 |
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-1.8874 |
-1.0897 |
0.0000 |
Atom - Atom Distances (Å)
|
Al1 |
Cl2 |
Cl3 |
Cl4 |
Al1 |
| 2.1793 |
2.1793 |
2.1793 |
Cl2 |
2.1793 |
| 3.7747 |
3.7747 |
Cl3 |
2.1793 |
3.7747 |
| 3.7747 |
Cl4 |
2.1793 |
3.7747 |
3.7747 |
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Maximum atom distance is 3.7747Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Cl2 |
Al1 |
Cl3 |
120.000 |
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Cl2 |
Al1 |
Cl4 |
120.000 |
Cl3 |
Al1 |
Cl4 |
120.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.