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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=
BLYP/cc-pVTZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
-0.5917 |
-0.0908 |
0.0089 |
|
0.5886 |
-0.1096 |
0.0042 |
O2 |
1.1130 |
0.0230 |
-0.1189 |
|
-1.1153 |
0.0513 |
0.0828 |
H3 |
-0.8849 |
1.2438 |
0.0120 |
|
0.9227 |
1.2111 |
0.1102 |
H4 |
1.4487 |
0.0251 |
0.7962 |
|
-1.4176 |
0.1315 |
-0.8403 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
H3 |
H4 |
S1 |
| 1.7133 |
1.3664 |
2.1901 |
O2 |
1.7133 |
| 2.3450 |
0.9747 |
H3 |
1.3664 |
2.3450 |
| 2.7470 |
H4 |
2.1901 |
0.9747 |
2.7470 |
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Maximum atom distance is 2.7470Å
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 |
105.830 |
|
O2 |
S1 |
H3 |
98.557 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.