Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/CEP-31G
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.402 | 0.111 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BF3+ | boron trifluoride cation | 1.279 |
Highest value | BF3+ | boron trifluoride cation | 1.902 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BF2 | Boron difluoride radical | 1.358 | 1 | 2 |
1.358 | 1 | 3 | ||
BHF2 | Difluoroborane | 1.359 | 1 | 3 |
1.359 | 1 | 4 | ||
BF3- | Borane, trifluoro- anion | 1.444 | 1 | 2 |
1.444 | 1 | 3 | ||
1.444 | 1 | 4 | ||
BF3 | Borane, trifluoro- | 1.348 | 1 | 2 |
1.348 | 1 | 3 | ||
1.348 | 1 | 4 | ||
BF3+ | boron trifluoride cation | 1.902 | 1 | 2 |
1.279 | 1 | 3 | ||
1.279 | 1 | 4 | ||
BClF2 | Chlorodifluoroborane | 1.354 | 1 | 3 |
1.354 | 1 | 4 | ||
BF4- | tetrafluoroboron anion | 1.444 | 1 | 2 |
1.444 | 1 | 3 | ||
1.444 | 1 | 4 | ||
1.444 | 1 | 5 | ||
NH3BF3 | Amminetrifluoroboron | 1.413 | 2 | 3 |
1.413 | 2 | 4 | ||
1.413 | 2 | 5 | ||
B2F4 | Diboron tetrafluoride | 1.362 | 1 | 3 |
1.362 | 1 | 4 | ||
1.362 | 2 | 5 | ||
1.362 | 2 | 6 |