Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.587 | 0.050 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF3CH2 | phosphorane, trifluoromethylene- | 1.542 |
Highest value | PF3 | Phosphorus trifluoride | 1.672 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF2 | Phosphorus difluoride | 1.589 | 1 | 2 |
1.589 | 1 | 3 | ||
PF3 | Phosphorus trifluoride | 1.672 | 1 | 2 |
1.672 | 1 | 3 | ||
1.672 | 1 | 4 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.562 | 1 | 3 |
1.542 | 1 | 4 | ||
1.542 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.543 | 1 | 2 |
1.543 | 1 | 3 | ||
1.543 | 1 | 4 | ||
1.582 | 1 | 5 | ||
1.582 | 1 | 6 |