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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 | |
MP4/6-311G**
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| 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | ||||||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.542 | 0.057 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | PO | Phosphorus monoxide | 1.470 |
| Highest value | H2POH | Phosphinous acid | 1.665 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| PO- | phosphorus monoxide anion | 1.573 | 1 | 2 |
| PO | Phosphorus monoxide | 1.470 | 1 | 2 |
| PO+ | phosphorus monoxide cation | 1.492 | 1 | 2 |
| H3PO | Phosphine oxide | 1.492 | 1 | 2 |
| H2POH | Phosphinous acid | 1.665 | 1 | 2 |
| PO2- | Phosphorus dioxide anion | 1.530 | 1 | 2 |
| 1.530 | 1 | 3 | ||
| PO2+ | Phosphorus dioxide cation | 1.480 | 1 | 2 |
| 1.480 | 1 | 3 | ||
| PPO | Phosphorus oxide phosphide | 1.513 | 2 | 3 |
| PO4--- | phosphate | 1.593 | 1 | 2 |
| 1.593 | 1 | 3 | ||
| 1.593 | 1 | 4 | ||
| 1.593 | 1 | 5 |