Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/cc-pVTZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.754 | 0.040 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BrF+ | bromine fluoride cation | 1.675 |
Highest value | BrF3 | Bromine trifluoride | 1.807 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BrF | Bromine monofluoride | 1.755 | 1 | 2 |
BrF+ | bromine fluoride cation | 1.675 | 1 | 2 |
BrF3 | Bromine trifluoride | 1.725 | 1 | 2 |
1.807 | 1 | 3 | ||
1.807 | 1 | 4 | ||
BrF5 | bromine pentafluoride | 1.706 | 1 | 2 |
1.767 | 1 | 3 | ||
1.767 | 1 | 4 | ||
1.767 | 1 | 5 | ||
1.767 | 1 | 6 |