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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 SBr2 (Sulfur dibromide)
1A1 C2V
1910171554
InChI=1S/Br2S/c1-3-2 INChIKey=XXWVVIRTHDRMEY-UHFFFAOYSA-N
PBE1PBE/6-311+G(3df,2p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
1.0768 |
|
1.0768 |
0.0000 |
0.0000 |
| Br2 |
0.0000 |
1.7242 |
-0.2461 |
|
-0.2461 |
0.0000 |
1.7242 |
| Br3 |
0.0000 |
-1.7242 |
-0.2461 |
|
-0.2461 |
0.0000 |
-1.7242 |
Atom - Atom Distances (Å)
| |
S1 |
Br2 |
Br3 |
| S1 |
| 2.1732 |
2.1732 |
| Br2 |
2.1732 |
| 3.4484 |
| Br3 |
2.1732 |
3.4484 |
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Maximum atom distance is 3.4484Å
between atoms Br2 and Br3.
Calculated Bond Angles (degrees) (Ignoring 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.