Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/6-311+G(3df,2p)
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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 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.036 | 0.047 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Cl3PO | Phosphoryl chloride | 1.988 |
Highest value | PCl5 | Phosphorus pentachloride | 2.134 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PCl | phosphorus chloride | 2.030 | 1 | 2 |
OPCl | Phosphorus oxychloride | 2.054 | 1 | 3 |
PCl3 | Phosphorus trichloride | 2.041 | 1 | 2 |
2.041 | 1 | 3 | ||
2.041 | 1 | 4 | ||
Cl3PO | Phosphoryl chloride | 1.988 | 1 | 3 |
1.988 | 1 | 4 | ||
1.988 | 1 | 5 | ||
PCl5 | Phosphorus pentachloride | 2.011 | 1 | 2 |
2.011 | 1 | 3 | ||
2.011 | 1 | 4 | ||
2.134 | 1 | 5 | ||
2.134 | 1 | 6 |