Geometry Comparison
SF4 (Sulfur tetrafluoride)
distance is atom 1 (S) to atom 4 (F)
Experimental bond length is 1.545 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 |
1.596 |
| PM6 |
1.645 |
| composite |
G2 |
1.544 |
| G3 |
1.544 |
| G3B3 |
1.594 |
| CBS-Q |
1.546 |
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 |
1.675 |
1.616 |
1.550 |
1.666 |
1.544 |
1.544 |
1.543 |
1.534 |
1.534 |
1.518 |
1.512 |
1.536 |
1.559 |
1.518 |
1.555 |
1.518 |
1.511 |
| density functional |
LSDA |
1.743 |
1.678 |
1.584 |
1.731 |
1.587 |
1.587 |
1.594 |
1.590 |
1.590 |
1.562 |
|
|
1.608 |
1.572 |
1.609 |
|
|
| SVWN |
|
1.678 |
|
|
1.587 |
|
1.594 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.782 |
1.719 |
1.625 |
1.771 |
1.626 |
1.626 |
1.635 |
1.632 |
1.632 |
1.600 |
|
|
1.647 |
1.610 |
|
|
|
| B1B95 |
1.734 |
1.667 |
1.581 |
1.721 |
1.577 |
1.581 |
1.584 |
1.580 |
1.580 |
1.557 |
|
|
1.599 |
1.558 |
1.594 |
|
|
| B3LYP |
1.747 |
1.680 |
1.594 |
1.733 |
1.594 |
1.594 |
1.599 |
1.594 |
1.594 |
1.568 |
|
1.598 |
1.613 |
1.575 |
1.613 |
|
1.566 |
| B3PW91 |
1.742 |
1.675 |
1.589 |
1.728 |
1.588 |
1.588 |
1.591 |
1.587 |
1.587 |
1.564 |
|
|
1.607 |
1.569 |
|
|
|
| mPW1PW91 |
1.734 |
1.667 |
1.583 |
1.720 |
1.582 |
1.582 |
1.585 |
1.580 |
1.580 |
1.558 |
|
|
1.600 |
1.562 |
|
|
|
| M06-2X |
|
|
|
|
1.573 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.770 |
1.707 |
1.613 |
1.760 |
1.614 |
1.614 |
1.621 |
1.617 |
1.617 |
1.590 |
1.589 |
|
1.634 |
1.597 |
|
|
|
| PBEPBEultrafine |
|
|
|
|
1.614 |
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.583 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
1.720 |
1.664 |
1.583 |
1.737 |
1.588 |
1.588 |
1.592 |
1.576 |
1.576 |
1.557 |
|
1.581 |
1.603 |
1.559 |
1.607 |
|
1.552 |
| MP2FU |
1.719 |
1.663 |
1.583 |
1.737 |
1.585 |
1.585 |
1.589 |
1.575 |
1.575 |
1.552 |
|
|
1.602 |
1.557 |
|
|
1.549 |
| MP3 |
|
|
|
|
1.579 |
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
1.764 |
1.672 |
|
|
1.594 |
|
|
|
1.584 |
1.564 |
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.589 |
|
1.595 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
1.738 |
1.642 |
1.568 |
1.701 |
1.564 |
|
|
1.549 |
1.549 |
1.530 |
|
|
|
|
|
|
|
| CISD |
1.738 |
1.643 |
1.569 |
1.702 |
1.565 |
|
|
1.550 |
1.550 |
1.531 |
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
1.759 |
1.663 |
1.583 |
1.732 |
1.585 |
1.585 |
1.589 |
1.573 |
1.573 |
1.552 |
|
|
1.601 |
1.553 |
|
|
|
| QCISD(T) |
|
|
|
|
1.591 |
|
|
|
|
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
1.756 |
1.658 |
1.578 |
1.727 |
1.580 |
1.580 |
1.582 |
1.567 |
1.567 |
1.547 |
|
|
1.594 |
1.548 |
|
|
|
| CCSD |
|
|
|
|
1.583 |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.589 |
|
|
|
|
|
|
|
|
|
|
|
|
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 |
1.689 |
1.547 |
1.684 |
1.546 |
1.662 |
1.650 |
| density functional |
B1B95 |
1.748 |
1.594 |
|
|
|
|
| B3LYP |
1.762 |
1.605 |
1.757 |
1.604 |
1.738 |
1.728 |
| Moller Plesset perturbation |
MP2FC |
1.774 |
1.600 |
1.767 |
1.598 |
1.745 |
1.734 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
