Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
B1B95/6-31G
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.698 | 0.053 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.644 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.864 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.814 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.644 | 1 | 2 |
PF2 | Phosphorus difluoride | 1.704 | 1 | 2 |
1.704 | 1 | 3 | ||
PF3 | Phosphorus trifluoride | 1.693 | 1 | 2 |
1.693 | 1 | 3 | ||
1.693 | 1 | 4 | ||
F3PO | Phosphoryl fluoride | 1.664 | 1 | 3 |
1.664 | 1 | 4 | ||
1.664 | 1 | 5 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.695 | 1 | 3 |
1.673 | 1 | 4 | ||
1.673 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.661 | 1 | 2 |
1.661 | 1 | 3 | ||
1.661 | 1 | 4 | ||
1.679 | 1 | 5 | ||
1.679 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.706 | 1 | 2 |
1.706 | 1 | 3 | ||
1.706 | 1 | 4 | ||
1.706 | 1 | 5 | ||
1.706 | 1 | 6 | ||
1.706 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.662 | 1 | 2 |
1.662 | 1 | 3 | ||
1.672 | 1 | 4 | ||
1.672 | 1 | 5 | ||
1.864 | 1 | 6 | ||
1.864 | 1 | 7 |