Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/cc-pVTZ
12 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.354 | 0.085 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BF+ | Boron monofluoride cation | 1.222 |
Highest value | BF3+ | boron trifluoride cation | 1.696 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BF- | Boron monofluoride anion | 1.380 | 1 | 2 |
BF | Boron monofluoride | 1.274 | 1 | 2 |
BF+ | Boron monofluoride cation | 1.222 | 1 | 2 |
BF2 | Boron difluoride radical | 1.312 | 1 | 2 |
1.312 | 1 | 3 | ||
BHF2 | Difluoroborane | 1.319 | 1 | 3 |
1.319 | 1 | 4 | ||
BF3- | Borane, trifluoro- anion | 1.411 | 1 | 2 |
1.411 | 1 | 3 | ||
1.411 | 1 | 4 | ||
BF3 | Borane, trifluoro- | 1.316 | 1 | 2 |
1.316 | 1 | 3 | ||
1.316 | 1 | 4 | ||
BF3+ | boron trifluoride cation | 1.696 | 1 | 2 |
1.256 | 1 | 3 | ||
1.256 | 1 | 4 | ||
BF4- | tetrafluoroboron anion | 1.406 | 1 | 2 |
1.406 | 1 | 3 | ||
1.406 | 1 | 4 | ||
1.406 | 1 | 5 | ||
NH3BF3 | Amminetrifluoroboron | 1.370 | 2 | 3 |
1.370 | 2 | 4 | ||
1.370 | 2 | 5 | ||
B2F4 | Diboron tetrafluoride | 1.323 | 1 | 3 |
1.323 | 1 | 4 | ||
1.323 | 2 | 5 | ||
1.323 | 2 | 6 |