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/cc-pVDZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
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 | 1.85 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.367 | 0.105 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BF3+ | boron trifluoride cation | 1.259 |
Highest value | BF3+ | boron trifluoride cation | 1.752 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BF2 | Boron difluoride radical | 1.325 | 1 | 2 |
1.325 | 1 | 3 | ||
BHF2 | Difluoroborane | 1.329 | 1 | 3 |
1.329 | 1 | 4 | ||
BF3- | Borane, trifluoro- anion | 1.425 | 1 | 2 |
1.425 | 1 | 3 | ||
1.425 | 1 | 4 | ||
BF3 | Borane, trifluoro- | 1.324 | 1 | 2 |
1.324 | 1 | 3 | ||
1.324 | 1 | 4 | ||
BF3+ | boron trifluoride cation | 1.752 | 1 | 2 |
1.259 | 1 | 3 | ||
1.259 | 1 | 4 | ||
BClF2 | Chlorodifluoroborane | 1.325 | 1 | 3 |
1.325 | 1 | 4 | ||
NH3BF3 | Amminetrifluoroboron | 1.380 | 2 | 3 |
1.380 | 2 | 4 | ||
1.380 | 2 | 5 |