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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 HBS (hydrogen boron sulfide)
1910171554
CCSD=FULL/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0528 |
-0.4673 |
0.0000 |
|
-0.4642 |
0.0750 |
0.0000 |
| O2 |
0.0528 |
1.0362 |
0.0000 |
|
1.0375 |
0.0034 |
0.0000 |
| H3 |
-1.2668 |
-0.8132 |
0.0000 |
|
-0.8726 |
-1.2266 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
H3 |
| S1 |
| 1.5034 |
1.3642 |
| O2 |
1.5034 |
| 2.2719 |
| H3 |
1.3642 |
2.2719 |
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Maximum atom distance is 2.2719Å
between atoms O2 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.