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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 AlFCl2 (Aluminum dichloride fluoride)
1A1 C2V
1910171554
InChI=1S/Al.2ClH.FH/h;3*1H/q+3;;;/p-3 INChIKey=JNGNDYHADNWZFG-UHFFFAOYSA-K
B3PW91/6-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Al1 |
0.0000 |
0.0000 |
0.3659 |
|
0.3659 |
0.0000 |
0.0000 |
| F2 |
0.0000 |
0.0000 |
2.0614 |
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2.0614 |
0.0000 |
0.0000 |
| Cl3 |
0.0000 |
1.8867 |
-0.6855 |
|
-0.6855 |
0.0000 |
1.8867 |
| Cl4 |
0.0000 |
-1.8867 |
-0.6855 |
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-0.6855 |
0.0000 |
-1.8867 |
Atom - Atom Distances (Å)
| |
Al1 |
F2 |
Cl3 |
Cl4 |
| Al1 |
| 1.6955 |
2.1599 |
2.1599 |
| F2 |
1.6955 |
| 3.3324 |
3.3324 |
| Cl3 |
2.1599 |
3.3324 |
| 3.7734 |
| Cl4 |
2.1599 |
3.3324 |
3.7734 |
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Maximum atom distance is 3.7734Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
Al1 |
Cl3 |
119.130 |
|
F2 |
Al1 |
Cl4 |
119.130 |
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Cl3 |
Al1 |
Cl4 |
121.741 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.