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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 BrOCl (Bromine hypochlorite)
1A' CS
1910171554
InChI=1S/BrClO/c1-3-2 INChIKey=QZMLUZQWJCKBQO-UHFFFAOYSA-N
B3LYP/CEP-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
1.0407 |
0.0000 |
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-0.5566 |
-0.8794 |
0.0000 |
Br2 |
-0.8972 |
-0.6978 |
0.0000 |
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1.1313 |
0.1098 |
0.0000 |
Cl3 |
1.8472 |
0.9469 |
0.0000 |
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-2.0672 |
0.1879 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
Br2 |
Cl3 |
O1 |
| 1.9564 |
1.8496 |
Br2 |
1.9564 |
| 3.1995 |
Cl3 |
1.8496 |
3.1995 |
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Maximum atom distance is 3.1995Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
O1 |
Cl3 |
114.389 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.