Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/6-311G**
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.827 | 0.037 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BrF+ | bromine fluoride cation | 1.741 |
Highest value | BrF3 | Bromine trifluoride | 1.871 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BrF | Bromine monofluoride | 1.820 | 1 | 2 |
BrF+ | bromine fluoride cation | 1.741 | 1 | 2 |
BrF3 | Bromine trifluoride | 1.812 | 1 | 2 |
1.871 | 1 | 3 | ||
1.871 | 1 | 4 | ||
BrF5 | bromine pentafluoride | 1.792 | 1 | 2 |
1.841 | 1 | 3 | ||
1.841 | 1 | 4 | ||
1.841 | 1 | 5 | ||
1.841 | 1 | 6 |