| |
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 | |
CBS-Q
| 5 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 3 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||||
| 1 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||||||
| 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | ||||||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.517 | 0.073 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | OPCl | Phosphorus oxychloride | 1.438 |
| Highest value | H2POH | Phosphinous acid | 1.652 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| PO- | phosphorus monoxide anion | 1.528 | 1 | 2 |
| PO | Phosphorus monoxide | 1.454 | 1 | 2 |
| H3PO | Phosphine oxide | 1.464 | 1 | 2 |
| H2POH | Phosphinous acid | 1.652 | 1 | 2 |
| PPO | Phosphorus oxide phosphide | 1.443 | 2 | 3 |
| OPCl | Phosphorus oxychloride | 1.438 | 1 | 2 |
| H3PO4 | Phosphoric Acid | 1.448 | 1 | 2 |
| 1.579 | 1 | 3 | ||
| 1.579 | 1 | 4 | ||
| 1.579 | 1 | 5 |