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/aug-cc-pVDZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.78 | 1.79 | 1.80 | 1.81 | 1.82 | 1.83 | 1.84 | 1.85 | 1.86 | 1.87 | 1.88 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.831 | 0.028 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BrF5 | bromine pentafluoride | 1.782 |
Highest value | BrF3 | Bromine trifluoride | 1.869 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BrF | Bromine monofluoride | 1.808 | 1 | 2 |
BrF3 | Bromine trifluoride | 1.796 | 1 | 2 |
1.869 | 1 | 3 | ||
1.869 | 1 | 4 | ||
BrF5 | bromine pentafluoride | 1.782 | 1 | 2 |
1.838 | 1 | 3 | ||
1.838 | 1 | 4 | ||
1.838 | 1 | 5 | ||
1.838 | 1 | 6 |