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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 SOH (Sulfur Hydroxide)
1A' CS
1910171554
InChI=1S/HOS/c1-2/h1H INChIKey=
B2PLYP/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0370 |
-0.6091 |
0.0000 |
|
-0.6071 |
0.0624 |
0.0000 |
O2 |
0.0370 |
1.0505 |
0.0000 |
|
1.0511 |
-0.0068 |
0.0000 |
H3 |
-0.8880 |
1.3423 |
0.0000 |
|
1.3041 |
-0.9432 |
0.0000 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
H3 |
S1 |
| 1.6596 |
2.1596 |
O2 |
1.6596 |
|
0.9700 |
H3 |
2.1596 |
0.9700 |
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Maximum atom distance is 2.1596Å
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 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.