Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.51 | 1.52 | 1.53 | 1.54 | 1.55 | 1.56 | 1.57 | 1.58 | 1.59 | 1.60 | 1.61 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.564 | 0.031 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF2+ | Phosphorus difluoride cation | 1.518 |
Highest value | PF2 | Phosphorus difluoride | 1.599 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF2 | Phosphorus difluoride | 1.599 | 1 | 2 |
1.599 | 1 | 3 | ||
PF2+ | Phosphorus difluoride cation | 1.518 | 1 | 2 |
1.518 | 1 | 3 | ||
PF5 | Phosphorus pentafluoride | 1.552 | 1 | 2 |
1.552 | 1 | 3 | ||
1.552 | 1 | 4 | ||
1.590 | 1 | 5 | ||
1.590 | 1 | 6 |