Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/6-31G(2df,p)
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.67 | 1.68 | 1.69 | 1.70 | 1.71 | 1.72 | 1.73 | 1.74 | 1.75 | 1.76 | 1.77 | 1.78 | 1.79 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.739 | 0.043 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BrF+ | bromine fluoride cation | 1.676 |
Highest value | BrF3 | Bromine trifluoride | 1.784 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BrF | Bromine monofluoride | 1.745 | 1 | 2 |
BrF+ | bromine fluoride cation | 1.676 | 1 | 2 |
BrF3 | Bromine trifluoride | 1.708 | 1 | 2 |
1.784 | 1 | 3 | ||
1.784 | 1 | 4 |