Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/cc-pVTZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
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 |
---|---|
2.079 | 0.044 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Cl3PO | Phosphoryl chloride | 2.032 |
Highest value | PCl5 | Phosphorus pentachloride | 2.164 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OPCl | Phosphorus oxychloride | 2.104 | 1 | 3 |
PCl3 | Phosphorus trichloride | 2.082 | 1 | 2 |
2.082 | 1 | 3 | ||
2.082 | 1 | 4 | ||
Cl3PO | Phosphoryl chloride | 2.032 | 1 | 3 |
2.032 | 1 | 4 | ||
2.032 | 1 | 5 | ||
PCl5 | Phosphorus pentachloride | 2.059 | 1 | 2 |
2.059 | 1 | 3 | ||
2.059 | 1 | 4 | ||
2.164 | 1 | 5 | ||
2.164 | 1 | 6 |