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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 SOH (Sulfur Hydroxide)
1A' CS
1910171554
InChI=1S/HOS/c1-2/h1H INChIKey=
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0368 |
-0.6033 |
0.0000 |
|
-0.6043 |
0.0112 |
0.0000 |
| O2 |
0.0368 |
1.0392 |
0.0000 |
|
1.0367 |
0.0808 |
0.0000 |
| H3 |
-0.8831 |
1.3397 |
0.0000 |
|
1.3759 |
-0.8256 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
H3 |
| S1 |
| 1.6425 |
2.1498 |
| O2 |
1.6425 |
|
0.9678 |
| H3 |
2.1498 |
0.9678 |
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Maximum atom distance is 2.1498Å
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 |
|
S1 |
O2 |
H3 |
108.092 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.