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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 Li2F2 (Lithium fluoride dimer)
1AG D2H
1910171554
InChI=1S/2F.2Li INChIKey=
G3
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Li1 |
0.0000 |
1.1024 |
0.0000 |
|
0.0000 |
1.1024 |
0.0000 |
| Li2 |
0.0000 |
-1.1024 |
0.0000 |
|
0.0000 |
-1.1024 |
0.0000 |
| F3 |
0.0000 |
0.0000 |
1.3306 |
|
1.3306 |
0.0000 |
0.0000 |
| F4 |
0.0000 |
0.0000 |
-1.3306 |
|
-1.3306 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
Li1 |
Li2 |
F3 |
F4 |
| Li1 |
| 2.2048 |
1.7279 |
1.7279 |
| Li2 |
2.2048 |
| 1.7279 |
1.7279 |
| F3 |
1.7279 |
1.7279 |
| 2.6611 |
| F4 |
1.7279 |
1.7279 |
2.6611 |
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Maximum atom distance is 2.6611Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Li1 |
F3 |
Li2 |
80.638 |
|
Li1 |
F4 |
Li2 |
80.638 |
|
F3 |
Li1 |
F4 |
99.362 |
|
F3 |
Li2 |
F4 |
99.362 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.