Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP/6-31G*
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
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1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.513 | 0.056 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PO+ | phosphorus monoxide cation | 1.453 |
Highest value | PO4--- | phosphate | 1.598 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PO- | phosphorus monoxide anion | 1.579 | 1 | 2 |
PO | Phosphorus monoxide | 1.492 | 1 | 2 |
PO+ | phosphorus monoxide cation | 1.453 | 1 | 2 |
HPO | Hydrogen phosphorus oxide | 1.507 | 1 | 2 |
HPO+ | Hydrogen phosphorus oxide cation | 1.466 | 1 | 2 |
PO2 | Phosphorus dioxide | 1.495 | 1 | 2 |
1.495 | 1 | 3 | ||
PO2+ | Phosphorus dioxide cation | 1.460 | 1 | 2 |
1.460 | 1 | 3 | ||
OPCl | Phosphorus oxychloride | 1.486 | 1 | 2 |
PO4--- | phosphate | 1.598 | 1 | 2 |
1.598 | 1 | 3 | ||
1.598 | 1 | 4 | ||
1.598 | 1 | 5 | ||
F3PO | Phosphoryl fluoride | 1.456 | 1 | 2 |
Cl3PO | Phosphoryl chloride | 1.474 | 1 | 2 |