| |
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 | |
MP2=FULL/3-21G
| 6 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 5 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 3 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 1 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 1.78 | 1.79 | 1.79 | 1.80 | 1.80 | 1.81 | 1.81 | 1.82 | 1.82 | ||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.795 | 0.008 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | BCl3 | Borane, trichloro- | 1.788 |
| Highest value | BCl | boron monochloride | 1.816 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| BCl | boron monochloride | 1.816 | 1 | 2 |
| BHCl2 | Borane, dichloro- | 1.791 | 1 | 3 |
| 1.791 | 1 | 4 | ||
| BCl3 | Borane, trichloro- | 1.788 | 1 | 2 |
| 1.788 | 1 | 3 | ||
| 1.788 | 1 | 4 | ||
| BClF2 | Chlorodifluoroborane | 1.790 | 1 | 2 |
| B2Cl4 | Diboron tetrachloride | 1.797 | 1 | 3 |
| 1.797 | 1 | 4 | ||
| 1.797 | 2 | 5 | ||
| 1.797 | 2 | 6 |