Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCD/6-311G*
5 | ||||||||||||||||||||||||||||
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3 | ||||||||||||||||||||||||||||
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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 |
---|---|
2.067 | 0.112 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PCl+ | phosphorus monochloride cation | 1.907 |
Highest value | PCl- | phosphorus monochloride anion | 2.223 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PCl- | phosphorus monochloride anion | 2.223 | 1 | 2 |
PCl | phosphorus chloride | 2.052 | 1 | 2 |
PCl+ | phosphorus monochloride cation | 1.907 | 1 | 2 |
OPCl | Phosphorus oxychloride | 2.085 | 1 | 3 |