Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/6-31G*
7 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
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2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.060 | 0.064 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PCl+ | phosphorus monochloride cation | 1.919 |
Highest value | PCl- | phosphorus monochloride anion | 2.196 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PCl- | phosphorus monochloride anion | 2.196 | 1 | 2 |
PCl | phosphorus chloride | 2.036 | 1 | 2 |
PCl+ | phosphorus monochloride cation | 1.919 | 1 | 2 |
OPCl | Phosphorus oxychloride | 2.081 | 1 | 3 |
PCl3 | Phosphorus trichloride | 2.064 | 1 | 2 |
2.064 | 1 | 3 | ||
2.064 | 1 | 4 | ||
Cl3PO | Phosphoryl chloride | 2.015 | 1 | 3 |
2.015 | 1 | 4 | ||
2.015 | 1 | 5 | ||
PCl5 | Phosphorus pentachloride | 2.044 | 1 | 2 |
2.044 | 1 | 3 | ||
2.044 | 1 | 4 | ||
2.148 | 1 | 5 | ||
2.148 | 1 | 6 |