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/6-31G*
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.53 | 1.54 | 1.55 | 1.56 | 1.57 | 1.58 | 1.59 | 1.60 | 1.61 | 1.62 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.578 | 0.025 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF2+ | Phosphorus difluoride cation | 1.533 |
Highest value | PF2 | Phosphorus difluoride | 1.607 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF2 | Phosphorus difluoride | 1.607 | 1 | 2 |
1.607 | 1 | 3 | ||
PF2+ | Phosphorus difluoride cation | 1.533 | 1 | 2 |
1.533 | 1 | 3 | ||
PF3 | Phosphorus trifluoride | 1.592 | 1 | 2 |
1.592 | 1 | 3 | ||
1.592 | 1 | 4 | ||
PF5 | Phosphorus pentafluoride | 1.566 | 1 | 2 |
1.566 | 1 | 3 | ||
1.566 | 1 | 4 | ||
1.594 | 1 | 5 | ||
1.594 | 1 | 6 |