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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 HS2 (Thiosulfeno radical)
2A" CS
1910171554
InChI=1S/HS2/c1-2/h1H INChIKey=PYPQFOINVKFSJD-UHFFFAOYSA-N
MP2/3-21G*
Point group is Cs
Atom |
Internal |
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Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0398 |
1.0215 |
0.0000 |
|
1.0201 |
0.0671 |
0.0000 |
S2 |
0.0398 |
-0.9444 |
0.0000 |
|
-0.9452 |
0.0146 |
0.0000 |
H3 |
-1.2750 |
-1.2337 |
0.0000 |
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-1.1992 |
-1.3076 |
0.0000 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
H3 |
S1 |
| 1.9660 |
2.6106 |
S2 |
1.9660 |
| 1.3463 |
H3 |
2.6106 |
1.3463 |
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Maximum atom distance is 2.6106Å
between atoms S1 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H3 |
102.407 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.