Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/6-31G
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
2.15 | 2.20 | 2.25 | 2.30 | 2.35 | 2.40 | 2.45 | 2.50 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.305 | 0.110 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PCl+ | phosphorus monochloride cation | 2.168 |
Highest value | PCl- | phosphorus monochloride anion | 2.437 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PCl- | phosphorus monochloride anion | 2.437 | 1 | 2 |
PCl+ | phosphorus monochloride cation | 2.168 | 1 | 2 |
OPCl | Phosphorus oxychloride | 2.311 | 1 | 3 |