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(T)/cc-pVDZ
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 |
---|---|
1.557 | 0.076 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PO+ | phosphorus monoxide cation | 1.470 |
Highest value | H2POH | Phosphinous acid | 1.708 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PO- | phosphorus monoxide anion | 1.605 | 1 | 2 |
PO | Phosphorus monoxide | 1.525 | 1 | 2 |
PO+ | phosphorus monoxide cation | 1.470 | 1 | 2 |
H3PO | Phosphine oxide | 1.514 | 1 | 2 |
H2POH | Phosphinous acid | 1.708 | 1 | 2 |
PO2+ | Phosphorus dioxide cation | 1.480 | 1 | 2 |
1.480 | 1 | 3 | ||
PPO | Phosphorus oxide phosphide | 1.517 | 2 | 3 |
H3PO4 | Phosphoric Acid | 1.494 | 1 | 2 |
1.632 | 1 | 3 | ||
1.632 | 1 | 4 | ||
1.632 | 1 | 5 |