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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 Li2S (dilithium sulfide)
1A1 C2V
1910171554
InChI=1S/2Li.S INChIKey=ZWDBUTFCWLVLCQ-UHFFFAOYSA-N
B3LYP/cc-pVDZ
Point group is C2v
Atom |
Internal |
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Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.2307 |
|
0.0000 |
0.2307 |
0.0000 |
Li2 |
0.0000 |
1.9249 |
-0.6151 |
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1.9249 |
-0.6151 |
0.0000 |
Li3 |
0.0000 |
-1.9249 |
-0.6151 |
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-1.9249 |
-0.6151 |
0.0000 |
Atom - Atom Distances (Å)
|
S1 |
Li2 |
Li3 |
S1 |
| 2.1025 |
2.1025 |
Li2 |
2.1025 |
| 3.8497 |
Li3 |
2.1025 |
3.8497 |
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Maximum atom distance is 3.8497Å
between atoms Li2 and Li3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Li2 |
S1 |
Li3 |
132.559 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.