Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/3-21G
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | 1.92 | 1.94 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.825 | 0.055 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OBrO | Bromine dioxide radical | 1.738 |
Highest value | BrO+ | Bromine monoxide cation | 1.912 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BrO | Bromine monoxide | 1.838 | 1 | 2 |
BrO+ | Bromine monoxide cation | 1.912 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.849 | 1 | 2 |
OBrO | Bromine dioxide radical | 1.738 | 1 | 2 |
1.738 | 1 | 3 | ||
BrOBr | Bromine oxide | 1.845 | 1 | 2 |
1.845 | 1 | 3 | ||
BrONO | Bromine nitrite | 1.834 | 1 | 2 |