Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULL/6-31+G**
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.337 | 0.042 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BF3+ | boron trifluoride cation | 1.256 |
Highest value | NH3BF3 | Amminetrifluoroboron | 1.381 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BF | Boron monofluoride | 1.280 | 1 | 2 |
BF2 | Boron difluoride radical | 1.320 | 1 | 2 |
1.320 | 1 | 3 | ||
BF3+ | boron trifluoride cation | 1.256 | 1 | 2 |
1.373 | 1 | 3 | ||
1.373 | 1 | 4 | ||
BClF2 | Chlorodifluoroborane | 1.322 | 1 | 3 |
1.322 | 1 | 4 | ||
NH3BF3 | Amminetrifluoroboron | 1.381 | 2 | 3 |
1.381 | 2 | 4 | ||
1.381 | 2 | 5 |