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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 Na2S (Sodium sulfide)
1A1 C2V
1910171554
InChI=1S/2Na.S INChIKey=
MP3/TZVP
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.6061 |
|
0.6061 |
0.0000 |
0.0000 |
Na2 |
0.0000 |
2.2120 |
-0.4408 |
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-0.4408 |
0.0000 |
2.2120 |
Na3 |
0.0000 |
-2.2120 |
-0.4408 |
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-0.4408 |
0.0000 |
-2.2120 |
Atom - Atom Distances (Å)
|
S1 |
Na2 |
Na3 |
S1 |
| 2.4472 |
2.4472 |
Na2 |
2.4472 |
| 4.4240 |
Na3 |
2.4472 |
4.4240 |
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Maximum atom distance is 4.4240Å
between atoms Na2 and Na3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Na2 |
S1 |
Na3 |
129.348 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.