Geometry Comparison
PF5 (Phosphorus pentafluoride)
distance is atom 1 (P) to atom 2 (F)
Experimental bond length is 1.534 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 |
1.528 |
| PM6 |
1.532 |
| composite |
G2 |
1.568 |
| G3 |
1.535 |
| G3B3 |
1.569 |
| 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 |
1.612 |
1.580 |
1.538 |
1.633 |
1.535 |
1.535 |
1.535 |
1.530 |
1.530 |
1.516 |
1.511 |
1.532 |
1.557 |
1.518 |
1.549 |
1.519 |
1.512 |
| density functional |
LSDA |
1.677 |
1.630 |
1.574 |
1.667 |
1.562 |
1.562 |
1.567 |
1.562 |
1.562 |
1.542 |
|
|
1.587 |
1.552 |
1.584 |
|
|
| SVWN |
|
1.610 |
|
|
1.562 |
|
1.567 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.706 |
1.639 |
|
1.700 |
1.591 |
1.591 |
1.598 |
|
1.593 |
1.571 |
|
|
1.616 |
1.581 |
1.615 |
|
|
| B1B95 |
1.665 |
1.608 |
1.556 |
1.665 |
1.558 |
1.561 |
1.564 |
1.559 |
1.559 |
1.543 |
|
|
1.584 |
1.546 |
1.577 |
|
|
| B3LYP |
1.675 |
1.616 |
1.564 |
1.675 |
1.569 |
1.569 |
1.574 |
1.569 |
|
1.550 |
1.549 |
1.575 |
1.593 |
1.558 |
|
|
1.549 |
| B3LYPultrafine |
|
|
|
|
1.569 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.615 |
1.562 |
1.672 |
1.566 |
1.566 |
|
1.565 |
|
1.547 |
|
|
1.590 |
1.554 |
1.586 |
|
|
| mPW1PW91 |
|
1.610 |
|
1.666 |
1.562 |
1.562 |
1.565 |
1.560 |
1.560 |
1.543 |
|
|
1.585 |
|
1.581 |
|
|
| M06-2X |
|
|
|
|
1.556 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.634 |
|
|
1.585 |
1.585 |
1.591 |
1.585 |
1.585 |
1.566 |
1.565 |
|
1.610 |
1.574 |
|
|
|
| PBEPBEultrafine |
|
|
|
|
1.585 |
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.563 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.607 |
1.560 |
1.677 |
1.569 |
1.569 |
1.573 |
1.559 |
1.559 |
|
|
1.566 |
1.589 |
|
|
|
1.541 |
| MP2FU |
|
|
|
|
1.595 |
|
|
1.558 |
|
|
|
|
|
|
|
|
1.537 |
| MP3 |
|
|
|
|
1.560 |
|
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.567 |
|
1.571 |
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.595 |
|
|
1.565 |
|
|
|
1.555 |
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
1.562 |
|
|
|
|
|
|
|
|
|
|
|
|
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 |
1.648 |
1.544 |
1.644 |
1.544 |
1.633 |
1.625 |
| density functional |
B1B95 |
1.691 |
1.577 |
|
|
|
|
| B3LYP |
1.701 |
1.584 |
1.697 |
1.584 |
1.682 |
1.673 |
| Moller Plesset perturbation |
MP2FC |
1.714 |
1.584 |
1.707 |
1.584 |
1.691 |
1.681 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
