Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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TPSSh/cc-pVTZ
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.568 | 0.163 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PO+ | phosphorus monoxide cation | 1.425 |
Highest value | PO4--- | phosphate | 1.921 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PO- | phosphorus monoxide anion | 1.521 | 1 | 2 |
PO | Phosphorus monoxide | 1.481 | 1 | 2 |
PO+ | phosphorus monoxide cation | 1.425 | 1 | 2 |
HPO | Hydrogen phosphorus oxide | 1.485 | 1 | 2 |
HPO+ | Hydrogen phosphorus oxide cation | 1.471 | 1 | 2 |
H3PO | Phosphine oxide | 1.488 | 1 | 2 |
H2POH | Phosphinous acid | 1.674 | 1 | 2 |
PO2- | Phosphorus dioxide anion | 1.514 | 1 | 2 |
1.514 | 1 | 3 | ||
PO2 | Phosphorus dioxide | 1.472 | 1 | 2 |
1.472 | 1 | 3 | ||
PO2+ | Phosphorus dioxide cation | 1.447 | 1 | 2 |
1.447 | 1 | 3 | ||
PPO | Phosphorus oxide phosphide | 1.470 | 2 | 3 |
OPCl | Phosphorus oxychloride | 1.475 | 1 | 2 |
PO4--- | phosphate | 1.921 | 1 | 2 |
1.921 | 1 | 3 | ||
1.921 | 1 | 4 | ||
1.921 | 1 | 5 | ||
F3PO | Phosphoryl fluoride | 1.452 | 1 | 2 |
Cl3PO | Phosphoryl chloride | 1.469 | 1 | 2 |
H3PO4 | Phosphoric Acid | 1.469 | 1 | 2 |
1.593 | 1 | 3 | ||
1.593 | 1 | 4 | ||
1.593 | 1 | 5 |