Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
PBE1PBE/6-31G*
6 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.42 | 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 |
---|---|
1.512 | 0.063 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PO+ | phosphorus monoxide cation | 1.434 |
Highest value | H2POH | Phosphinous acid | 1.672 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PO- | phosphorus monoxide anion | 1.566 | 1 | 2 |
PO | Phosphorus monoxide | 1.492 | 1 | 2 |
PO+ | phosphorus monoxide cation | 1.434 | 1 | 2 |
HPO | Hydrogen phosphorus oxide | 1.494 | 1 | 2 |
HPO+ | Hydrogen phosphorus oxide cation | 1.476 | 1 | 2 |
H3PO | Phosphine oxide | 1.490 | 1 | 2 |
H2POH | Phosphinous acid | 1.672 | 1 | 2 |
PO2- | Phosphorus dioxide anion | 1.516 | 1 | 2 |
1.516 | 1 | 3 | ||
PO2 | Phosphorus dioxide | 1.483 | 1 | 2 |
1.483 | 1 | 3 | ||
PO2+ | Phosphorus dioxide cation | 1.443 | 1 | 2 |
1.443 | 1 | 3 | ||
PPO | Phosphorus oxide phosphide | 1.483 | 2 | 3 |
OPCl | Phosphorus oxychloride | 1.474 | 1 | 2 |
PO4--- | phosphate | 1.592 | 1 | 2 |
1.592 | 1 | 3 | ||
1.592 | 1 | 4 | ||
1.592 | 1 | 5 | ||
F3PO | Phosphoryl fluoride | 1.451 | 1 | 2 |
Cl3PO | Phosphoryl chloride | 1.467 | 1 | 2 |