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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 OBrO (Bromine dioxide radical)
2B1 C2V
1910171554
InChI=1S/BrO2/c2-1-3 INChIKey=SISAYUDTHCIGLM-UHFFFAOYSA-N
PBEPBE/3-21G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Br1 |
0.0000 |
0.0000 |
0.2803 |
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0.0000 |
0.2803 |
0.0000 |
O2 |
0.0000 |
1.4689 |
-0.6132 |
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1.4689 |
-0.6132 |
0.0000 |
O3 |
0.0000 |
-1.4689 |
-0.6132 |
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-1.4689 |
-0.6132 |
0.0000 |
Atom - Atom Distances (Å)
|
Br1 |
O2 |
O3 |
Br1 |
| 1.7193 |
1.7193 |
O2 |
1.7193 |
| 2.9378 |
O3 |
1.7193 |
2.9378 |
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Maximum atom distance is 2.9378Å
between atoms O2 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
O2 |
Br1 |
O3 |
117.376 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.