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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
MP2/6-311G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.3026 |
|
0.0000 |
0.3026 |
0.0000 |
Li2 |
0.0000 |
1.7730 |
-0.8070 |
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1.7730 |
-0.8070 |
0.0000 |
Li3 |
0.0000 |
-1.7730 |
-0.8070 |
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-1.7730 |
-0.8070 |
0.0000 |
Atom - Atom Distances (Å)
|
S1 |
Li2 |
Li3 |
S1 |
| 2.0916 |
2.0916 |
Li2 |
2.0916 |
| 3.5460 |
Li3 |
2.0916 |
3.5460 |
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Maximum atom distance is 3.5460Å
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 |
115.921 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.