|
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 Li2F2 (Lithium fluoride dimer)
1AG D2H
1910171554
InChI=1S/2F.2Li INChIKey=
PBE1PBE/6-31G*
Point group is D2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Li1 |
0.0000 |
1.1043 |
0.0000 |
|
0.0000 |
1.1043 |
0.0000 |
Li2 |
0.0000 |
-1.1043 |
0.0000 |
|
0.0000 |
-1.1043 |
0.0000 |
F3 |
0.0000 |
0.0000 |
1.3121 |
|
1.3121 |
0.0000 |
0.0000 |
F4 |
0.0000 |
0.0000 |
-1.3121 |
|
-1.3121 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
|
Li1 |
Li2 |
F3 |
F4 |
Li1 |
| 2.2087 |
1.7150 |
1.7150 |
Li2 |
2.2087 |
| 1.7150 |
1.7150 |
F3 |
1.7150 |
1.7150 |
| 2.6241 |
F4 |
1.7150 |
1.7150 |
2.6241 |
|
Maximum atom distance is 2.6241Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li1 |
F3 |
Li2 |
80.173 |
|
Li1 |
F4 |
Li2 |
80.173 |
F3 |
Li1 |
F4 |
99.827 |
|
F3 |
Li2 |
F4 |
99.827 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.