Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/6-31G*
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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 |
---|---|
2.086 | 0.068 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PCl+ | phosphorus monochloride cation | 1.937 |
Highest value | PCl- | phosphorus monochloride anion | 2.236 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PCl- | phosphorus monochloride anion | 2.236 | 1 | 2 |
PCl | phosphorus chloride | 2.058 | 1 | 2 |
PCl+ | phosphorus monochloride cation | 1.937 | 1 | 2 |
OPCl | Phosphorus oxychloride | 2.111 | 1 | 3 |
PCl3 | Phosphorus trichloride | 2.090 | 1 | 2 |
2.090 | 1 | 3 | ||
2.090 | 1 | 4 | ||
Cl3PO | Phosphoryl chloride | 2.038 | 1 | 3 |
2.038 | 1 | 4 | ||
2.038 | 1 | 5 | ||
PCl5 | Phosphorus pentachloride | 2.070 | 1 | 2 |
2.070 | 1 | 3 | ||
2.070 | 1 | 4 | ||
2.177 | 1 | 5 | ||
2.177 | 1 | 6 |