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/Def2TZVPP
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.92 | 1.94 | 1.96 | 1.98 | 2.00 | 2.02 | 2.04 | 2.06 | 2.08 | 2.10 | 2.12 | 2.14 | 2.16 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.023 | 0.060 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PCl+ | phosphorus monochloride cation | 1.933 |
Highest value | PCl5 | Phosphorus pentachloride | 2.135 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PCl- | phosphorus monochloride anion | 2.116 | 1 | 2 |
PCl | phosphorus chloride | 2.036 | 1 | 2 |
PCl+ | phosphorus monochloride cation | 1.933 | 1 | 2 |
OPCl | Phosphorus oxychloride | 2.056 | 1 | 3 |
PCl3 | Phosphorus trichloride | 1.969 | 1 | 2 |
1.969 | 1 | 3 | ||
1.969 | 1 | 4 | ||
Cl3PO | Phosphoryl chloride | 1.994 | 1 | 3 |
1.994 | 1 | 4 | ||
1.994 | 1 | 5 | ||
PCl5 | Phosphorus pentachloride | 2.016 | 1 | 2 |
2.016 | 1 | 3 | ||
2.016 | 1 | 4 | ||
2.135 | 1 | 5 | ||
2.135 | 1 | 6 |