Geometry Comparison
SOCl2 (thionyl chloride)
distance is atom 1 (S) to atom 2 (O)
Experimental bond length is 1.443 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 |
1.479 |
| PM6 |
1.430 |
| composite |
G2 |
1.427 |
| G3 |
1.427 |
| G3B3 |
1.462 |
| CBS-Q |
1.424 |
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 |
1.566 |
1.541 |
1.432 |
1.598 |
1.427 |
1.427 |
1.427 |
1.417 |
1.417 |
1.408 |
1.404 |
1.430 |
1.437 |
1.414 |
1.444 |
1.416 |
1.405 |
| density functional |
LSDA |
1.571 |
1.572 |
1.470 |
1.597 |
1.465 |
1.465 |
1.466 |
1.455 |
1.455 |
1.446 |
|
|
1.477 |
1.451 |
1.482 |
|
|
| SVWN |
|
1.572 |
|
|
1.465 |
|
1.466 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.593 |
1.597 |
1.492 |
1.623 |
1.485 |
1.485 |
1.487 |
1.476 |
1.476 |
1.465 |
|
|
1.497 |
1.471 |
|
|
|
| B1B95 |
1.560 |
1.560 |
1.459 |
1.587 |
|
1.454 |
1.455 |
1.445 |
1.445 |
1.437 |
|
|
1.465 |
1.440 |
1.468 |
|
|
| B3LYP |
1.569 |
1.570 |
1.468 |
1.597 |
1.462 |
1.462 |
1.463 |
1.453 |
1.453 |
1.443 |
|
1.465 |
1.473 |
1.449 |
1.478 |
1.450 |
1.438 |
| B3PW91 |
1.565 |
1.566 |
1.464 |
1.592 |
1.458 |
1.458 |
1.459 |
1.449 |
1.449 |
1.441 |
|
|
1.470 |
1.447 |
|
|
|
| mPW1PW91 |
1.560 |
1.560 |
1.460 |
1.587 |
1.454 |
1.454 |
1.455 |
1.445 |
1.445 |
1.437 |
|
|
1.465 |
1.443 |
|
|
|
| M06-2X |
|
|
|
|
1.449 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.585 |
1.589 |
1.486 |
1.614 |
1.478 |
1.478 |
1.479 |
1.470 |
1.470 |
1.460 |
|
|
1.490 |
1.466 |
|
1.467 |
|
| HSEh1PBE |
|
|
|
|
1.455 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
1.525 |
1.550 |
1.466 |
1.561 |
1.462 |
1.462 |
1.465 |
1.447 |
1.447 |
1.444 |
|
1.463 |
1.470 |
1.449 |
1.481 |
|
1.439 |
| MP2FU |
1.524 |
1.550 |
1.465 |
1.561 |
1.461 |
1.461 |
1.464 |
1.447 |
1.447 |
1.441 |
|
|
1.469 |
1.446 |
1.479 |
|
1.436 |
| MP4 |
|
|
|
|
1.481 |
|
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.466 |
|
1.468 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
1.541 |
1.544 |
1.445 |
1.577 |
1.444 |
|
|
1.429 |
|
|
|
|
|
|
|
|
|
| CISD |
1.565 |
1.555 |
1.448 |
1.590 |
1.446 |
|
|
1.431 |
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
dnf |
dnf |
1.477 |
dnf |
1.468 |
1.468 |
1.470 |
1.452 |
1.452 |
1.443 |
|
|
1.478 |
1.447 |
|
|
|
| QCISD(T) |
|
|
|
|
1.471 |
|
|
1.452 |
|
|
|
|
1.481 |
1.454 |
|
|
|
| Coupled Cluster |
CCD |
1.541 |
1.552 |
1.454 |
1.581 |
1.454 |
1.454 |
1.456 |
1.438 |
1.438 |
1.432 |
|
|
1.461 |
1.437 |
|
|
|
| CCSD(T) |
|
|
|
|
1.469 |
|
|
1.453 |
|
|
|
|
1.478 |
1.451 |
|
|
|
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 |
1.626 |
1.440 |
1.614 |
1.438 |
1.579 |
1.562 |
| density functional |
B1B95 |
1.599 |
1.467 |
|
|
|
|
| B3LYP |
1.610 |
1.474 |
1.605 |
1.473 |
1.589 |
1.576 |
| Moller Plesset perturbation |
MP2FC |
1.567 |
1.475 |
1.564 |
1.474 |
1.558 |
1.548 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
