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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 | |
B97D3/6-31G
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| 1.79 | 1.79 | 1.79 | 1.79 | 1.79 | 1.79 | 1.79 | 1.79 | ||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.792 | 0.001 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | BClF2 | Chlorodifluoroborane | 1.790 |
| Highest value | BCl3 | Borane, trichloro- | 1.793 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| BCl3 | Borane, trichloro- | 1.793 | 1 | 2 |
| 1.793 | 1 | 3 | ||
| 1.793 | 1 | 4 | ||
| BClF2 | Chlorodifluoroborane | 1.790 | 1 | 2 |