Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/CEP-31G*
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1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.547 | 0.069 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PO+ | phosphorus monoxide cation | 1.447 |
Highest value | H2POH | Phosphinous acid | 1.702 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PO- | phosphorus monoxide anion | 1.587 | 1 | 2 |
PO | Phosphorus monoxide | 1.510 | 1 | 2 |
PO+ | phosphorus monoxide cation | 1.447 | 1 | 2 |
HPO | Hydrogen phosphorus oxide | 1.515 | 1 | 2 |
H3PO | Phosphine oxide | 1.510 | 1 | 2 |
H2POH | Phosphinous acid | 1.702 | 1 | 2 |
PO2- | Phosphorus dioxide anion | 1.542 | 1 | 2 |
1.542 | 1 | 3 | ||
PO2 | Phosphorus dioxide | 1.509 | 1 | 2 |
1.509 | 1 | 3 | ||
PO2+ | Phosphorus dioxide cation | 1.464 | 1 | 2 |
1.464 | 1 | 3 | ||
PPO | Phosphorus oxide phosphide | 1.506 | 2 | 3 |
OPCl | Phosphorus oxychloride | 1.492 | 1 | 2 |
PO4--- | phosphate | 1.621 | 1 | 2 |
1.621 | 1 | 3 | ||
1.621 | 1 | 4 | ||
1.621 | 1 | 5 | ||
F3PO | Phosphoryl fluoride | 1.472 | 1 | 2 |
Cl3PO | Phosphoryl chloride | 1.486 | 1 | 2 |
H3PO4 | Phosphoric Acid | 1.497 | 1 | 2 |
1.627 | 1 | 3 | ||
1.627 | 1 | 4 | ||
1.627 | 1 | 5 |