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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 HOSH (hydrogen thioperoxide)
1A C1
1910171554
InChI=1S/H2OS/c1-2/h1-2H INChIKey=
wB97X-D/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-0.5859 |
-0.0901 |
0.0089 |
|
0.5816 |
-0.1135 |
0.0185 |
| O2 |
1.0987 |
0.0229 |
-0.1174 |
|
-1.0929 |
0.0750 |
-0.1461 |
| H3 |
-0.8634 |
1.2403 |
0.0166 |
|
0.9080 |
1.2005 |
0.1350 |
| H4 |
1.4482 |
0.0176 |
0.7803 |
|
-1.4700 |
0.0164 |
0.7384 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
H3 |
H4 |
| S1 |
| 1.6931 |
1.3590 |
2.1781 |
| O2 |
1.6931 |
| 2.3129 |
0.9634 |
| H3 |
1.3590 |
2.3129 |
| 2.7242 |
| H4 |
2.1781 |
0.9634 |
2.7242 |
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Maximum atom distance is 2.7242Å
between atoms H3 and H4.
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 |
H4 |
106.924 |
|
O2 |
S1 |
H3 |
97.948 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.