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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for HS2 (Thiosulfeno radical)
2A" CS
1910171554
InChI=1S/HS2/c1-2/h1H INChIKey=PYPQFOINVKFSJD-UHFFFAOYSA-N
PBE1PBE/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0410 |
1.0488 |
0.0000 |
|
1.0495 |
0.0145 |
0.0000 |
| S2 |
0.0410 |
-0.9745 |
0.0000 |
|
-0.9731 |
0.0655 |
0.0000 |
| H3 |
-1.3108 |
-1.1896 |
0.0000 |
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-1.2223 |
-1.2804 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
H3 |
| S1 |
| 2.0233 |
2.6150 |
| S2 |
2.0233 |
| 1.3688 |
| H3 |
2.6150 |
1.3688 |
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Maximum atom distance is 2.6150Å
between atoms S1 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
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S1 |
S2 |
H3 |
99.043 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.