Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/cc-pVTZ
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 |
---|---|
1.513 | 0.070 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PO+ | phosphorus monoxide cation | 1.435 |
Highest value | H2POH | Phosphinous acid | 1.656 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PO- | phosphorus monoxide anion | 1.554 | 1 | 2 |
PO | Phosphorus monoxide | 1.479 | 1 | 2 |
PO+ | phosphorus monoxide cation | 1.435 | 1 | 2 |
H3PO | Phosphine oxide | 1.482 | 1 | 2 |
H2POH | Phosphinous acid | 1.656 | 1 | 2 |
PO2+ | Phosphorus dioxide cation | 1.442 | 1 | 2 |
1.442 | 1 | 3 | ||
PPO | Phosphorus oxide phosphide | 1.476 | 2 | 3 |
OPCl | Phosphorus oxychloride | 1.469 | 1 | 2 |
H3PO4 | Phosphoric Acid | 1.466 | 1 | 2 |
1.590 | 1 | 3 | ||
1.590 | 1 | 4 | ||
1.590 | 1 | 5 |