|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for BrOCl (Bromine hypochlorite)
1A' CS
1910171554
InChI=1S/BrClO/c1-3-2 INChIKey=QZMLUZQWJCKBQO-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.9527 |
0.0000 |
|
-0.5417 |
-0.7837 |
0.0000 |
| Br2 |
-0.8003 |
-0.6424 |
0.0000 |
|
1.0236 |
0.0734 |
0.0000 |
| Cl3 |
1.6476 |
0.8742 |
0.0000 |
|
-1.8524 |
0.2177 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
Br2 |
Cl3 |
| O1 |
| 1.7846 |
1.6495 |
| Br2 |
1.7846 |
| 2.8796 |
| Cl3 |
1.6495 |
2.8796 |
|
Maximum atom distance is 2.8796Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
O1 |
Cl3 |
113.914 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.