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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 | |
B2PLYP/6-31G
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| 1.59 | 1.60 | 1.61 | 1.62 | 1.63 | 1.64 | 1.65 | 1.66 | 1.67 | ||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.623 | 0.031 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | OPCl | Phosphorus oxychloride | 1.593 |
| Highest value | PO | Phosphorus monoxide | 1.654 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| PO | Phosphorus monoxide | 1.654 | 1 | 2 |
| OPCl | Phosphorus oxychloride | 1.593 | 1 | 2 |