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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 | |
MP2/aug-cc-pVQZ
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| 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | ||||||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.519 | 0.071 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | PO+ | phosphorus monoxide cation | 1.449 |
| Highest value | H2POH | Phosphinous acid | 1.663 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| PO- | phosphorus monoxide anion | 1.548 | 1 | 2 |
| PO | Phosphorus monoxide | 1.492 | 1 | 2 |
| PO+ | phosphorus monoxide cation | 1.449 | 1 | 2 |
| H3PO | Phosphine oxide | 1.485 | 1 | 2 |
| H2POH | Phosphinous acid | 1.663 | 1 | 2 |
| OPCl | Phosphorus oxychloride | 1.476 | 1 | 2 |