Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/6-31G*
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
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1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.98 | 2.00 | 2.02 | 2.04 | 2.06 | 2.08 | 2.10 | 2.12 | 2.14 | 2.16 | 2.18 | 2.20 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.058 | 0.064 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PCl+ | phosphorus monochloride cation | 1.981 |
Highest value | PCl5 | Phosphorus pentachloride | 2.177 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PCl- | phosphorus monochloride anion | 2.130 | 1 | 2 |
PCl | phosphorus chloride | 2.057 | 1 | 2 |
PCl+ | phosphorus monochloride cation | 1.981 | 1 | 2 |
OPCl | Phosphorus oxychloride | 2.127 | 1 | 3 |
PCl3 | Phosphorus trichloride | 1.986 | 1 | 2 |
1.986 | 1 | 3 | ||
1.986 | 1 | 4 | ||
Cl3PO | Phosphoryl chloride | 2.033 | 1 | 3 |
2.033 | 1 | 4 | ||
2.033 | 1 | 5 | ||
PCl5 | Phosphorus pentachloride | 2.057 | 1 | 2 |
2.057 | 1 | 3 | ||
2.057 | 1 | 4 | ||
2.177 | 1 | 5 | ||
2.177 | 1 | 6 |