Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/6-31G*
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.521 | 0.060 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | F3PO | Phosphoryl fluoride | 1.470 |
Highest value | H2POH | Phosphinous acid | 1.696 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PO | Phosphorus monoxide | 1.517 | 1 | 2 |
HPO | Hydrogen phosphorus oxide | 1.513 | 1 | 2 |
H3PO | Phosphine oxide | 1.508 | 1 | 2 |
H2POH | Phosphinous acid | 1.696 | 1 | 2 |
PO2 | Phosphorus dioxide | 1.508 | 1 | 2 |
1.508 | 1 | 3 | ||
PPO | Phosphorus oxide phosphide | 1.508 | 2 | 3 |
OPCl | Phosphorus oxychloride | 1.497 | 1 | 2 |
F3PO | Phosphoryl fluoride | 1.470 | 1 | 2 |
Cl3PO | Phosphoryl chloride | 1.487 | 1 | 2 |