Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PM6
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.338 | 0.102 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BF3+ | boron trifluoride cation | 1.274 |
Highest value | BF3+ | boron trifluoride cation | 1.562 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BF | Boron monofluoride | 1.286 | 1 | 2 |
BF3+ | boron trifluoride cation | 1.562 | 1 | 2 |
1.274 | 1 | 3 | ||
1.274 | 1 | 4 | ||
BClF2 | Chlorodifluoroborane | 1.317 | 1 | 3 |
1.317 | 1 | 4 |