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 |
PBE1PBE/STO-3G
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 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.689 | 0.049 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF6 | Hexafluorophosphate neutral | 1.656 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.834 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF2 | Phosphorus difluoride | 1.656 | 1 | 2 |
1.656 | 1 | 3 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.675 | 1 | 3 |
1.656 | 1 | 4 | ||
1.656 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.665 | 1 | 2 |
1.665 | 1 | 3 | ||
1.665 | 1 | 4 | ||
1.671 | 1 | 5 | ||
1.671 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.701 | 1 | 2 |
1.701 | 1 | 3 | ||
1.701 | 1 | 4 | ||
1.701 | 1 | 5 | ||
1.701 | 1 | 6 | ||
1.701 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.656 | 1 | 2 |
1.656 | 1 | 3 | ||
1.665 | 1 | 4 | ||
1.665 | 1 | 5 | ||
1.834 | 1 | 6 | ||
1.834 | 1 | 7 |