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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 AlF3 (Aluminum trifluoride)
1A1' D3H
1910171554
InChI=1S/Al.3FH/h;3*1H/q+3;;;/p-3 INChIKey=KLZUFWVZNOTSEM-UHFFFAOYSA-K
PBEPBEultrafine/aug-cc-pVDZ
Point group is D3h
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 |
F2 |
0.0000 |
1.6728 |
0.0000 |
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-0.3843 |
1.6280 |
0.0000 |
F3 |
1.4487 |
-0.8364 |
0.0000 |
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1.6021 |
-0.4812 |
0.0000 |
F4 |
-1.4487 |
-0.8364 |
0.0000 |
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-1.2178 |
-1.1469 |
0.0000 |
Atom - Atom Distances (Å)
|
Al1 |
F2 |
F3 |
F4 |
Al1 |
| 1.6728 |
1.6728 |
1.6728 |
F2 |
1.6728 |
| 2.8974 |
2.8974 |
F3 |
1.6728 |
2.8974 |
| 2.8974 |
F4 |
1.6728 |
2.8974 |
2.8974 |
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Maximum atom distance is 2.8974Å
between atoms F2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
F2 |
Al1 |
F3 |
120.000 |
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F2 |
Al1 |
F4 |
120.000 |
F3 |
Al1 |
F4 |
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.