Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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SVWN/TZVP
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.521 | 0.058 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PO+ | phosphorus monoxide cation | 1.446 |
Highest value | PO4--- | phosphate | 1.608 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PO- | phosphorus monoxide anion | 1.576 | 1 | 2 |
PO | Phosphorus monoxide | 1.503 | 1 | 2 |
PO+ | phosphorus monoxide cation | 1.446 | 1 | 2 |
HPO | Hydrogen phosphorus oxide | 1.507 | 1 | 2 |
HPO+ | Hydrogen phosphorus oxide cation | 1.482 | 1 | 2 |
PO2- | Phosphorus dioxide anion | 1.535 | 1 | 2 |
1.535 | 1 | 3 | ||
PO2 | Phosphorus dioxide | 1.497 | 1 | 2 |
1.497 | 1 | 3 | ||
PO2+ | Phosphorus dioxide cation | 1.455 | 1 | 2 |
1.455 | 1 | 3 | ||
PO4--- | phosphate | 1.608 | 1 | 2 |
1.608 | 1 | 3 | ||
1.608 | 1 | 4 | ||
1.608 | 1 | 5 | ||
F3PO | Phosphoryl fluoride | 1.460 | 1 | 2 |
Cl3PO | Phosphoryl chloride | 1.476 | 1 | 2 |