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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 cation)
2A" CS
1910171554
InChI=1S/BrHO/c1-2/h2H/q+1 INChIKey=XYOOZIOGTBYZIU-UHFFFAOYSA-N
LSDA/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.9203 |
1.7139 |
0.0000 |
|
1.7486 |
-0.8526 |
0.0000 |
| O2 |
0.0214 |
1.3800 |
0.0000 |
|
1.3781 |
0.0753 |
0.0000 |
| Br3 |
0.0214 |
-0.3644 |
0.0000 |
|
-0.3650 |
0.0071 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
Br3 |
| H1 |
|
0.9992 |
2.2817 |
| O2 |
0.9992 |
| 1.7444 |
| Br3 |
2.2817 |
1.7444 |
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Maximum atom distance is 2.2817Å
between atoms H1 and Br3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
Br3 |
109.521 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.