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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
B3LYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.0020 |
1.6680 |
0.0000 |
|
1.7026 |
-0.9421 |
0.0000 |
| O2 |
0.0233 |
1.5072 |
0.0000 |
|
1.5054 |
0.0769 |
0.0000 |
| Br3 |
0.0233 |
-0.3922 |
0.0000 |
|
-0.3927 |
0.0093 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
Br3 |
| H1 |
|
1.0378 |
2.3012 |
| O2 |
1.0378 |
| 1.8993 |
| Br3 |
2.3012 |
1.8993 |
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Maximum atom distance is 2.3012Å
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 |
98.918 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.