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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
HF/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.9551 |
0.0000 |
|
0.5408 |
0.7872 |
0.0000 |
| Br2 |
-0.8099 |
-0.6548 |
0.0000 |
|
-1.0383 |
-0.0811 |
0.0000 |
| Cl3 |
1.6674 |
0.8987 |
0.0000 |
|
1.8832 |
-0.2035 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
Br2 |
Cl3 |
| O1 |
| 1.8021 |
1.6684 |
| Br2 |
1.8021 |
| 2.9241 |
| Cl3 |
1.6684 |
2.9241 |
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Maximum atom distance is 2.9241Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
O1 |
Cl3 |
114.768 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.