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/STO-3G
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.75 | 1.76 | 1.77 | 1.78 | 1.79 | 1.80 | 1.81 | 1.82 | 1.83 | 1.84 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.791 | 0.027 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BrF | Bromine monofluoride | 1.753 |
Highest value | BrF3 | Bromine trifluoride | 1.821 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BrF | Bromine monofluoride | 1.753 | 1 | 2 |
BrF+ | bromine fluoride cation | 1.768 | 1 | 2 |
BrF3 | Bromine trifluoride | 1.795 | 1 | 2 |
1.821 | 1 | 3 | ||
1.821 | 1 | 4 |