Geometry Comparison
CH2O2 (Dioxirane)
distance is atom 1 (C) to atom 4 (O)
Experimental bond length is 1.388 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 |
AM1 |
1.417 |
| PM3 |
1.389 |
| PM6 |
1.438 |
| composite |
G2 |
1.358 |
| G3 |
1.358 |
| CBS-Q |
1.354 |
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 |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
| hartree fock |
HF |
1.424 |
1.428 |
1.428 |
1.410 |
1.358 |
1.359 |
1.360 |
1.353 |
1.355 |
1.354 |
1.352 |
1.357 |
1.356 |
1.354 |
1.353 |
1.362 |
1.355 |
| density functional |
LSDA |
1.461 |
1.451 |
1.451 |
1.436 |
1.384 |
1.384 |
1.387 |
1.379 |
1.380 |
1.379 |
|
|
1.383 |
1.379 |
|
1.387 |
|
| SVWN |
|
1.451 |
|
|
1.384 |
|
1.387 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.489 |
1.479 |
1.479 |
1.464 |
1.409 |
1.410 |
1.413 |
1.406 |
1.407 |
1.405 |
|
|
1.409 |
1.406 |
|
|
|
| B1B95 |
1.457 |
1.453 |
1.453 |
1.435 |
1.382 |
1.382 |
1.384 |
1.377 |
1.378 |
|
|
|
1.380 |
1.378 |
|
|
|
| B3LYP |
1.469 |
1.460 |
1.460 |
1.444 |
1.391 |
1.391 |
1.394 |
1.387 |
1.388 |
1.386 |
|
1.390 |
1.390 |
1.387 |
|
1.394 |
1.388 |
| B3LYPultrafine |
|
|
|
|
1.391 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
1.461 |
1.455 |
1.455 |
1.438 |
1.385 |
1.386 |
1.387 |
1.380 |
1.382 |
1.381 |
|
|
1.384 |
1.381 |
|
|
|
| mPW1PW91 |
1.456 |
1.451 |
1.451 |
1.434 |
1.381 |
1.382 |
1.384 |
1.377 |
1.378 |
1.377 |
|
|
1.380 |
1.378 |
|
|
|
| M06-2X |
|
|
|
|
1.382 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.475 |
1.470 |
1.470 |
1.455 |
1.399 |
1.400 |
1.403 |
1.395 |
1.397 |
1.395 |
|
|
1.398 |
1.397 |
|
|
1.397 |
| HSEh1PBE |
|
|
|
|
1.381 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
1.462 |
1.481 |
1.481 |
1.471 |
1.399 |
1.398 |
1.402 |
1.388 |
1.388 |
1.388 |
|
1.392 |
1.393 |
1.390 |
|
1.405 |
1.392 |
| MP2FU |
1.462 |
1.481 |
1.481 |
1.471 |
1.397 |
1.396 |
1.400 |
1.387 |
1.387 |
1.385 |
|
|
1.392 |
1.386 |
|
|
|
| MP3 |
|
|
|
|
1.390 |
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
1.485 |
|
|
1.401 |
|
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.393 |
|
1.396 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.457 |
1.457 |
1.443 |
1.380 |
|
|
1.370 |
|
|
|
|
|
|
|
|
|
| CISD |
|
1.459 |
1.459 |
1.446 |
1.381 |
|
|
1.372 |
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
1.473 |
1.475 |
1.475 |
1.463 |
1.394 |
1.393 |
1.396 |
1.384 |
1.384 |
1.383 |
|
|
1.389 |
|
|
|
|
| QCISD(T) |
|
|
|
|
1.399 |
|
1.402 |
|
1.390 |
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
1.473 |
1.469 |
1.469 |
1.456 |
1.391 |
1.390 |
1.392 |
1.380 |
1.380 |
1.379 |
|
|
1.385 |
|
|
|
|
| CCSD |
|
|
|
|
1.393 |
|
1.395 |
|
1.383 |
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.399 |
|
1.402 |
|
1.389 |
|
|
|
|
|
|
|
|
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 |
1.422 |
1.370 |
1.419 |
1.368 |
1.417 |
1.417 |
| density functional |
B1B95 |
1.449 |
1.395 |
|
|
|
|
| B3LYP |
1.461 |
1.405 |
1.457 |
1.404 |
1.454 |
1.454 |
| Moller Plesset perturbation |
MP2FC |
1.489 |
1.412 |
1.482 |
1.411 |
1.485 |
1.484 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
