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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)
1Σg D*H
1910171554
InChI=1S/2Li.S INChIKey=ZWDBUTFCWLVLCQ-UHFFFAOYSA-N
B3LYPultrafine/cc-pV(T+d)Z
Point group is D∞h
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.0000 |
0.0000 |
0.0000 |
Li2 |
0.0000 |
0.0000 |
2.0748 |
Li3 |
0.0000 |
0.0000 |
-2.0748 |
Atom - Atom Distances (Å)
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S1 |
Li2 |
Li3 |
S1 |
| 2.0748 |
2.0748 |
Li2 |
2.0748 |
| 4.1496 |
Li3 |
2.0748 |
4.1496 |
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Maximum atom distance is 4.1496Å
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 |
180.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.