| |
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 | |
B2PLYP/cc-pVTZ
| 5 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 3 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 1 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.775 | 0.092 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | BrO+ | Bromine monoxide cation | 1.637 |
| Highest value | BrONO | Bromine nitrite | 1.879 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| BrO | Bromine monoxide | 1.720 | 1 | 2 |
| BrO+ | Bromine monoxide cation | 1.637 | 1 | 2 |
| HOBr | Hypobromous acid | 1.832 | 2 | 3 |
| BrOCl | Bromine hypochlorite | 1.851 | 1 | 2 |
| OBrO | Bromine dioxide radical | 1.653 | 1 | 2 |
| 1.653 | 1 | 3 | ||
| BrOBr | Bromine oxide | 1.846 | 1 | 2 |
| 1.846 | 1 | 3 | ||
| BrONO | Bromine nitrite | 1.879 | 1 | 2 |
| BrONO2 | Bromine nitrate | 1.831 | 1 | 2 |