Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCD/6-31+G**
10 | |||||||||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.378 | 0.098 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BF3+ | boron trifluoride cation | 1.257 |
Highest value | BF3+ | boron trifluoride cation | 1.741 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BF2 | Boron difluoride radical | 1.321 | 1 | 2 |
1.321 | 1 | 3 | ||
BF3- | Borane, trifluoro- anion | 1.412 | 1 | 2 |
1.412 | 1 | 3 | ||
1.412 | 1 | 4 | ||
BF3 | Borane, trifluoro- | 1.322 | 1 | 2 |
1.322 | 1 | 3 | ||
1.322 | 1 | 4 | ||
BF3+ | boron trifluoride cation | 1.741 | 1 | 2 |
1.257 | 1 | 3 | ||
1.257 | 1 | 4 | ||
BClF2 | Chlorodifluoroborane | 1.324 | 1 | 3 |
1.324 | 1 | 4 | ||
BF4- | tetrafluoroboron anion | 1.417 | 1 | 2 |
1.417 | 1 | 3 | ||
1.417 | 1 | 4 | ||
1.417 | 1 | 5 | ||
NH3BF3 | Amminetrifluoroboron | 1.382 | 2 | 3 |
1.382 | 2 | 4 | ||
1.382 | 2 | 5 |