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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 BrOBr (Bromine oxide)
1A1 C2V
1910171554
InChI=1S/Br2O/c1-3-2 INChIKey=HJCMMOODWZOXML-UHFFFAOYSA-N
B3LYP/CEP-31G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.0000 |
0.9398 |
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0.9398 |
0.0000 |
0.0000 |
Br2 |
0.0000 |
1.6552 |
-0.1074 |
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-0.1074 |
0.0000 |
1.6552 |
Br3 |
0.0000 |
-1.6552 |
-0.1074 |
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-0.1074 |
0.0000 |
-1.6552 |
Atom - Atom Distances (Å)
|
O1 |
Br2 |
Br3 |
O1 |
| 1.9587 |
1.9587 |
Br2 |
1.9587 |
| 3.3104 |
Br3 |
1.9587 |
3.3104 |
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Maximum atom distance is 3.3104Å
between atoms Br2 and Br3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Br2 |
O1 |
Br3 |
115.357 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.