Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/daug-cc-pVTZ
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | 2.30 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.046 | 0.072 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PCl+ | phosphorus monochloride cation | 1.903 |
Highest value | PCl- | phosphorus monochloride anion | 2.203 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PCl- | phosphorus monochloride anion | 2.203 | 1 | 2 |
PCl | phosphorus chloride | 2.041 | 1 | 2 |
PCl+ | phosphorus monochloride cation | 1.903 | 1 | 2 |
PCl3 | Phosphorus trichloride | 2.049 | 1 | 2 |
2.049 | 1 | 3 | ||
2.049 | 1 | 4 | ||
Cl3PO | Phosphoryl chloride | 1.999 | 1 | 3 |
1.999 | 1 | 4 | ||
1.999 | 1 | 5 | ||
PCl5 | Phosphorus pentachloride | 2.022 | 1 | 2 |
2.022 | 1 | 3 | ||
2.022 | 1 | 4 | ||
2.144 | 1 | 5 | ||
2.144 | 1 | 6 |