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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 | |
CISD/cc-pCVTZ
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| 1.44 | 1.45 | 1.45 | 1.45 | 1.45 | 1.45 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.47 | 1.47 | ||||||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.455 | 0.010 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | OPCl | Phosphorus oxychloride | 1.445 |
| Highest value | PO | Phosphorus monoxide | 1.465 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| PO | Phosphorus monoxide | 1.465 | 1 | 2 |
| OPCl | Phosphorus oxychloride | 1.445 | 1 | 2 |