Geometry Comparison
ClFO3 (Perchloryl fluoride)
distance is atom 2 (Cl) to atom 3 (O)
Experimental bond length is 1.400 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 |
1.453 |
| PM6 |
1.420 |
| composite |
G3 |
1.402 |
| G3B3 |
1.454 |
| CBS-Q |
1.399 |
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 |
2.358 |
2.301 |
1.408 |
|
1.402 |
1.402 |
1.401 |
1.392 |
1.392 |
1.373 |
1.364 |
1.406 |
1.411 |
1.379 |
1.418 |
1.380 |
1.366 |
| density functional |
LSDA |
1.762 |
1.621 |
1.451 |
1.659 |
1.450 |
1.450 |
1.451 |
1.443 |
1.443 |
1.418 |
|
|
1.462 |
1.426 |
1.467 |
|
|
| SVWN |
|
1.621 |
|
|
1.450 |
|
1.451 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.827 |
1.674 |
1.491 |
1.715 |
1.486 |
1.486 |
1.490 |
1.482 |
1.482 |
1.450 |
|
|
1.501 |
1.460 |
1.506 |
|
|
| B1B95 |
1.785 |
1.626 |
1.442 |
1.670 |
1.435 |
1.438 |
1.439 |
1.430 |
1.430 |
1.409 |
|
|
1.450 |
1.413 |
1.451 |
|
|
| B3LYP |
1.806 |
1.642 |
1.458 |
1.687 |
1.454 |
1.454 |
1.455 |
1.447 |
|
1.421 |
1.409 |
1.460 |
1.466 |
1.429 |
|
|
1.410 |
| B3LYPultrafine |
|
|
|
|
1.454 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.630 |
1.449 |
1.673 |
1.445 |
1.445 |
1.445 |
1.437 |
|
1.414 |
|
|
1.456 |
1.421 |
1.461 |
|
|
| mPW1PW91 |
|
1.624 |
|
1.669 |
1.438 |
1.438 |
1.439 |
1.430 |
1.430 |
1.409 |
|
|
1.450 |
1.416 |
1.455 |
|
|
| M06-2X |
|
|
|
|
1.432 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
|
|
|
1.469 |
1.469 |
1.471 |
1.464 |
1.464 |
1.438 |
1.426 |
|
1.482 |
1.446 |
|
|
|
| PBEPBEultrafine |
|
|
|
|
1.469 |
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.438 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.587 |
1.444 |
1.624 |
1.442 |
1.442 |
1.445 |
1.429 |
1.429 |
|
|
1.444 |
1.449 |
1.418 |
|
|
1.404 |
| MP2FU |
|
|
|
|
1.441 |
1.441 |
1.444 |
1.428 |
|
|
|
|
|
|
|
|
1.400 |
| MP3 |
|
|
|
|
1.431 |
|
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.453 |
|
1.456 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.418 |
|
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
1.420 |
|
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.679 |
|
|
|
|
|
|
1.431 |
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
1.433 |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD |
|
|
|
|
1.442 |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.453 |
|
|
|
|
|
|
|
|
|
|
|
|
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 |
2.423 |
1.425 |
2.385 |
1.422 |
2.548 |
2.511 |
| density functional |
B1B95 |
1.689 |
1.461 |
|
|
|
|
| B3LYP |
1.717 |
1.480 |
1.709 |
1.477 |
1.702 |
1.694 |
| Moller Plesset perturbation |
MP2FC |
|
1.467 |
1.639 |
1.464 |
|
1.621 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
