| |
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 | |
PBEPBE/cc-pVDZ
| 7 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||
| 6 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 5 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 3 | |
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 1 | |
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.569 | 0.072 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | PO+ | phosphorus monoxide cation | 1.470 |
| Highest value | H2POH | Phosphinous acid | 1.716 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| PO- | phosphorus monoxide anion | 1.615 | 1 | 2 |
| PO | Phosphorus monoxide | 1.532 | 1 | 2 |
| PO+ | phosphorus monoxide cation | 1.470 | 1 | 2 |
| HPO | Hydrogen phosphorus oxide | 1.534 | 1 | 2 |
| H3PO | Phosphine oxide | 1.526 | 1 | 2 |
| H2POH | Phosphinous acid | 1.716 | 1 | 2 |
| PO2- | Phosphorus dioxide anion | 1.565 | 1 | 2 |
| 1.565 | 1 | 3 | ||
| PO2+ | Phosphorus dioxide cation | 1.484 | 1 | 2 |
| 1.484 | 1 | 3 | ||
| PPO | Phosphorus oxide phosphide | 1.522 | 2 | 3 |
| OPCl | Phosphorus oxychloride | 1.513 | 1 | 2 |
| PO4--- | phosphate | 1.641 | 1 | 2 |
| 1.641 | 1 | 3 | ||
| 1.641 | 1 | 4 | ||
| 1.641 | 1 | 5 | ||
| F3PO | Phosphoryl fluoride | 1.485 | 1 | 2 |
| Cl3PO | Phosphoryl chloride | 1.501 | 1 | 2 |
| H3PO4 | Phosphoric Acid | 1.509 | 1 | 2 |
| 1.648 | 1 | 3 | ||
| 1.648 | 1 | 4 | ||
| 1.648 | 1 | 5 |