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/Def2TZVPP
12 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.349 | 0.046 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BF+ | Boron monofluoride cation | 1.232 |
Highest value | BF4- | tetrafluoroboron anion | 1.419 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BF- | Boron monofluoride anion | 1.316 | 1 | 2 |
BF | Boron monofluoride | 1.276 | 1 | 2 |
BF+ | Boron monofluoride cation | 1.232 | 1 | 2 |
BF2 | Boron difluoride radical | 1.337 | 1 | 2 |
1.337 | 1 | 3 | ||
BHF2 | Difluoroborane | 1.322 | 1 | 3 |
1.322 | 1 | 4 | ||
BF3- | Borane, trifluoro- anion | 1.413 | 1 | 2 |
1.413 | 1 | 3 | ||
1.413 | 1 | 4 | ||
BF3 | Borane, trifluoro- | 1.327 | 1 | 2 |
1.327 | 1 | 3 | ||
1.327 | 1 | 4 | ||
BF3+ | boron trifluoride cation | 1.329 | 1 | 2 |
1.329 | 1 | 3 | ||
1.329 | 1 | 4 | ||
BClF2 | Chlorodifluoroborane | 1.325 | 1 | 3 |
1.325 | 1 | 4 | ||
BF4- | tetrafluoroboron anion | 1.419 | 1 | 2 |
1.419 | 1 | 3 | ||
1.419 | 1 | 4 | ||
1.419 | 1 | 5 | ||
NH3BF3 | Amminetrifluoroboron | 1.375 | 2 | 3 |
1.375 | 2 | 4 | ||
1.375 | 2 | 5 | ||
B2F4 | Diboron tetrafluoride | 1.333 | 1 | 3 |
1.333 | 1 | 4 | ||
1.333 | 2 | 5 | ||
1.333 | 2 | 6 |