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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for BrOCl (Bromine hypochlorite)
1A' CS
1910171554
InChI=1S/BrClO/c1-3-2 INChIKey=QZMLUZQWJCKBQO-UHFFFAOYSA-N
PBEPBE/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.9859 |
0.0000 |
|
0.5416 |
0.8239 |
0.0000 |
| Br2 |
-0.8379 |
-0.6532 |
0.0000 |
|
-1.0589 |
-0.0856 |
0.0000 |
| Cl3 |
1.7250 |
0.8809 |
0.0000 |
|
1.9253 |
-0.2114 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
Br2 |
Cl3 |
| O1 |
| 1.8408 |
1.7282 |
| Br2 |
1.8408 |
| 2.9869 |
| Cl3 |
1.7282 |
2.9869 |
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Maximum atom distance is 2.9869Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
O1 |
Cl3 |
113.589 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.