Geometry Comparison
PF5 (Phosphorus pentafluoride)
distance is atom 1 (P) to atom 5 (F)
Experimental bond length is 1.577 Å
original data displayed. press to display differences
differences displayed. press to display original data
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
PM3 |
1.553 |
| PM6 |
1.548 |
| composite |
G2 |
1.535 |
| G3 |
1.568 |
| G3B3 |
1.597 |
| molecular mechanics |
DREIDING |
1.491 |
Calculated bond length in Å
Methods with standard basis sets
|
|
STO-3G |
3-21G |
3-21G* |
6-31G |
6-31G* |
6-31G** |
6-31+G** |
6-311G* |
6-311G** |
6-31G(2df,p) |
6-311+G(3df,2p) |
TZVP |
cc-pVDZ |
cc-pVTZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
cc-pV(T+d)Z |
| hartree fock |
HF |
1.623 |
1.604 |
1.566 |
1.655 |
1.568 |
1.568 |
1.572 |
1.563 |
1.563 |
1.552 |
1.554 |
1.567 |
1.593 |
1.559 |
1.585 |
1.561 |
1.554 |
| density functional |
LSDA |
1.673 |
1.611 |
1.554 |
1.682 |
1.585 |
1.585 |
1.594 |
1.587 |
1.587 |
1.567 |
|
|
1.611 |
1.583 |
1.612 |
|
|
| SVWN |
|
1.630 |
|
|
1.585 |
|
1.594 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.708 |
1.662 |
|
1.717 |
1.617 |
1.617 |
1.629 |
|
1.621 |
1.597 |
|
|
1.642 |
1.616 |
1.645 |
|
|
| B1B95 |
1.671 |
1.629 |
1.578 |
1.681 |
1.585 |
1.587 |
1.595 |
1.588 |
1.588 |
1.571 |
|
|
1.613 |
1.581 |
1.609 |
|
|
| B3LYP |
1.680 |
1.639 |
1.588 |
1.692 |
1.597 |
1.597 |
1.606 |
1.598 |
|
1.578 |
1.587 |
1.605 |
1.622 |
1.594 |
|
|
1.586 |
| B3LYPultrafine |
|
|
|
|
1.597 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.637 |
1.585 |
1.689 |
1.593 |
1.593 |
|
1.594 |
|
1.577 |
|
|
1.618 |
1.589 |
1.617 |
|
|
| mPW1PW91 |
|
1.631 |
|
1.684 |
1.589 |
1.589 |
1.596 |
1.589 |
1.589 |
1.572 |
|
|
1.614 |
|
1.612 |
|
|
| M06-2X |
|
|
|
|
1.586 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.656 |
|
|
1.610 |
1.610 |
1.621 |
1.613 |
1.613 |
1.592 |
1.602 |
|
1.636 |
1.609 |
|
|
|
| PBEPBEultrafine |
|
|
|
|
1.610 |
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.590 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.631 |
1.587 |
1.696 |
1.598 |
1.598 |
1.607 |
1.589 |
1.589 |
|
|
1.598 |
1.621 |
|
|
|
1.580 |
| MP2FU |
|
|
|
|
1.566 |
|
|
1.588 |
|
|
|
|
|
|
|
|
1.576 |
| MP3 |
|
|
|
|
1.590 |
|
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.594 |
|
1.604 |
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.566 |
|
|
1.594 |
|
|
|
1.585 |
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
1.592 |
|
|
|
|
|
|
|
|
|
|
|
|
Calculated bond length in Å
Methods with effective core potentials (select basis sets)
|
|
CEP-31G |
CEP-31G* |
CEP-121G |
CEP-121G* |
LANL2DZ |
SDD |
| hartree fock |
HF |
1.669 |
1.586 |
1.667 |
1.584 |
1.660 |
1.654 |
| density functional |
B1B95 |
1.705 |
1.611 |
|
|
|
|
| B3LYP |
1.715 |
1.619 |
1.713 |
1.619 |
1.702 |
1.695 |
| Moller Plesset perturbation |
MP2FC |
1.729 |
1.620 |
1.725 |
1.619 |
1.713 |
1.704 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
