| |
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 | |
MP4/3-21G
| 10 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 8 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 6 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|||||||||||||||||
| 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.673 | 0.081 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | H3PO4 | Phosphoric Acid | 1.556 |
| Highest value | PO+ | phosphorus monoxide cation | 1.891 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| PO- | phosphorus monoxide anion | 1.695 | 1 | 2 |
| PO | Phosphorus monoxide | 1.850 | 1 | 2 |
| PO+ | phosphorus monoxide cation | 1.891 | 1 | 2 |
| H3PO | Phosphine oxide | 1.602 | 1 | 2 |
| H2POH | Phosphinous acid | 1.757 | 1 | 2 |
| PO2- | Phosphorus dioxide anion | 1.648 | 1 | 2 |
| 1.648 | 1 | 3 | ||
| PO2+ | Phosphorus dioxide cation | 1.614 | 1 | 2 |
| 1.614 | 1 | 3 | ||
| PPO | Phosphorus oxide phosphide | 1.661 | 2 | 3 |
| PO4--- | phosphate | 1.643 | 1 | 2 |
| 1.643 | 1 | 3 | ||
| 1.643 | 1 | 4 | ||
| 1.643 | 1 | 5 | ||
| H3PO4 | Phosphoric Acid | 1.556 | 1 | 2 |
| 1.667 | 1 | 3 | ||
| 1.667 | 1 | 4 | ||
| 1.667 | 1 | 5 |