Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/3-21G
5 | |||||||||||||||||||||||||||||||||||||
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0 | |||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.569 | 0.053 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PO+ | phosphorus monoxide cation | 1.455 |
Highest value | PO4--- | phosphate | 1.636 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PO- | phosphorus monoxide anion | 1.592 | 1 | 2 |
PO | Phosphorus monoxide | 1.580 | 1 | 2 |
PO+ | phosphorus monoxide cation | 1.455 | 1 | 2 |
HPO | Hydrogen phosphorus oxide | 1.584 | 1 | 2 |
PO2- | Phosphorus dioxide anion | 1.526 | 1 | 2 |
1.526 | 1 | 3 | ||
PO2+ | Phosphorus dioxide cation | 1.538 | 1 | 2 |
1.538 | 1 | 3 | ||
PO4--- | phosphate | 1.636 | 1 | 2 |
1.636 | 1 | 3 | ||
1.636 | 1 | 4 | ||
1.636 | 1 | 5 | ||
F3PO | Phosphoryl fluoride | 1.526 | 1 | 2 |
Cl3PO | Phosphoryl chloride | 1.552 | 1 | 2 |