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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Geometry > Calculated geometry > One type of bond | |
MP4=FULL/aug-cc-pVTZ
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| 1.70 | 1.71 | 1.72 | 1.73 | 1.74 | 1.75 | 1.76 | 1.77 | 1.78 | 1.79 | 1.80 | 1.81 | 1.82 | ||||||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.771 | 0.051 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | BrO | Bromine monoxide | 1.708 |
| Highest value | HOBr | Hypobromous acid | 1.827 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| BrO- | Bromine monoxide anion | 1.797 | 1 | 2 |
| BrO | Bromine monoxide | 1.708 | 1 | 2 |
| HOBr | Hypobromous acid | 1.827 | 2 | 3 |
| HOBr+ | Hypobromous acid cation | 1.711 | 2 | 3 |
| BrONO2 | Bromine nitrate | 1.813 | 1 | 2 |