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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=
BLYP/daug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0376 |
-0.6253 |
0.0000 |
|
-0.6231 |
0.0641 |
0.0000 |
| O2 |
0.0376 |
1.0796 |
0.0000 |
|
1.0802 |
-0.0083 |
0.0000 |
| H3 |
-0.9013 |
1.3673 |
0.0000 |
|
1.3279 |
-0.9585 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
H3 |
| S1 |
| 1.7048 |
2.2027 |
| O2 |
1.7048 |
|
0.9819 |
| H3 |
2.2027 |
0.9819 |
|
Maximum atom distance is 2.2027Å
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.