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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 Li3 (Lithium trimer)
2B2 C2V
1910171554
InChI=1S/3Li INChIKey=FUXWSNBUHAEWQU-UHFFFAOYSA-N
PBEPBE/6-31G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Li1 |
0.0000 |
0.0000 |
1.5086 |
|
1.5086 |
0.0000 |
0.0000 |
Li2 |
0.0000 |
1.6642 |
-0.7543 |
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-0.7543 |
0.0000 |
1.6642 |
Li3 |
0.0000 |
-1.6642 |
-0.7543 |
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-0.7543 |
0.0000 |
-1.6642 |
Atom - Atom Distances (Å)
|
Li1 |
Li2 |
Li3 |
Li1 |
| 2.8089 |
2.8089 |
Li2 |
2.8089 |
| 3.3285 |
Li3 |
2.8089 |
3.3285 |
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Maximum atom distance is 3.3285Å
between atoms Li2 and Li3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Li2 |
Li1 |
Li3 |
72.667 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.