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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 HS (Mercapto radical)
2Π C*V
1910171554
InChI=1S/HS/h1H INChIKey=PXQLVRUNWNTZOS-UHFFFAOYSA-N
wB97X-D/6-31G*
Point group is C∞v
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.0000 |
0.0000 |
0.0794 |
H2 |
0.0000 |
0.0000 |
-1.2705 |
Atom - Atom Distances (Å)
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S1 |
H2 |
S1 |
| 1.3499 |
H2 |
1.3499 |
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Maximum atom distance is 1.3499Å
between atoms S1 and H2.
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.