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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 HOBr (Hypobromous acid)
1A' CS
1910171554
InChI=1S/BrHO/c1-2/h2H INChIKey=CUILPNURFADTPE-UHFFFAOYSA-N
CCSD(T)/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
-0.9253 |
1.6801 |
0.0000 |
|
1.6456 |
-0.9853 |
0.0000 |
O2 |
0.0215 |
1.4797 |
0.0000 |
|
1.4796 |
-0.0318 |
0.0000 |
Br3 |
0.0215 |
-0.3862 |
0.0000 |
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-0.3852 |
0.0354 |
0.0000 |
Atom - Atom Distances (Å)
|
H1 |
O2 |
Br3 |
H1 |
|
0.9678 |
2.2729 |
O2 |
0.9678 |
| 1.8660 |
Br3 |
2.2729 |
1.8660 |
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Maximum atom distance is 2.2729Å
between atoms H1 and Br3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
H1 |
O2 |
Br3 |
101.945 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.