Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
TPSSh/6-31G
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.377 | 0.040 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BF3+ | boron trifluoride cation | 1.288 |
Highest value | BF3+ | boron trifluoride cation | 1.416 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BF2 | Boron difluoride radical | 1.358 | 1 | 2 |
1.358 | 1 | 3 | ||
BF3+ | boron trifluoride cation | 1.288 | 1 | 2 |
1.416 | 1 | 3 | ||
1.416 | 1 | 4 | ||
BClF2 | Chlorodifluoroborane | 1.354 | 1 | 3 |
1.354 | 1 | 4 | ||
NH3BF3 | Amminetrifluoroboron | 1.410 | 2 | 3 |
1.410 | 2 | 4 | ||
1.410 | 2 | 5 |