Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/3-21G
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0 | ||||||||||||||||||||||||||||||||||||||||
1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.595 | 0.057 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PO+ | phosphorus monoxide cation | 1.508 |
Highest value | H2POH | Phosphinous acid | 1.745 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PO- | phosphorus monoxide anion | 1.656 | 1 | 2 |
PO | Phosphorus monoxide | 1.570 | 1 | 2 |
PO+ | phosphorus monoxide cation | 1.508 | 1 | 2 |
HPO | Hydrogen phosphorus oxide | 1.579 | 1 | 2 |
HPO+ | Hydrogen phosphorus oxide cation | 1.586 | 1 | 2 |
H3PO | Phosphine oxide | 1.589 | 1 | 2 |
H2POH | Phosphinous acid | 1.745 | 1 | 2 |
PO2 | Phosphorus dioxide | 1.577 | 1 | 2 |
1.577 | 1 | 3 | ||
PO2+ | Phosphorus dioxide cation | 1.532 | 1 | 2 |
1.532 | 1 | 3 | ||
PPO | Phosphorus oxide phosphide | 1.568 | 2 | 3 |
OPCl | Phosphorus oxychloride | 1.546 | 1 | 2 |
PO4--- | phosphate | 1.636 | 1 | 2 |
1.636 | 1 | 3 | ||
1.636 | 1 | 4 | ||
1.636 | 1 | 5 | ||
F3PO | Phosphoryl fluoride | 1.525 | 1 | 2 |
Cl3PO | Phosphoryl chloride | 1.550 | 1 | 2 |
H3PO4 | Phosphoric Acid | 1.545 | 1 | 2 |
1.655 | 1 | 3 | ||
1.655 | 1 | 4 | ||
1.655 | 1 | 5 |