Geometry Comparison
C4H5NO (Isoxazole, 5-methyl-)
distance is atom 1 (C) to atom 5 (C)
Experimental bond length is 1.505 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 |
1.474 |
| PM6 |
1.464 |
| composite |
G2 |
1.490 |
| G3 |
1.490 |
| G3B3 |
1.490 |
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 |
| hartree fock |
HF |
1.515 |
1.488 |
1.488 |
1.483 |
1.490 |
1.489 |
1.490 |
1.489 |
1.489 |
1.489 |
1.487 |
1.464 |
1.489 |
1.487 |
1.490 |
1.487 |
| density functional |
LSDA |
1.504 |
1.471 |
1.471 |
1.467 |
1.471 |
1.470 |
1.470 |
1.466 |
1.466 |
1.467 |
|
|
1.470 |
1.464 |
1.470 |
|
| SVWN |
|
1.455 |
|
|
1.471 |
|
1.457 |
|
|
|
|
|
|
|
|
|
| BLYP |
1.537 |
1.503 |
|
1.498 |
1.499 |
1.499 |
|
|
1.497 |
1.496 |
|
|
1.498 |
1.494 |
1.499 |
|
| B1B95 |
1.515 |
1.484 |
1.484 |
1.479 |
1.482 |
1.482 |
1.482 |
1.480 |
1.480 |
1.481 |
|
|
1.481 |
1.477 |
1.481 |
|
| B3LYP |
1.525 |
1.492 |
1.492 |
1.487 |
1.490 |
1.489 |
1.490 |
1.487 |
|
1.487 |
1.484 |
1.463 |
1.489 |
1.484 |
|
|
| B3LYPultrafine |
|
|
|
|
1.490 |
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.487 |
1.487 |
1.482 |
1.486 |
1.485 |
|
1.483 |
|
1.484 |
|
|
1.484 |
1.481 |
1.485 |
|
| mPW1PW91 |
|
1.485 |
|
1.480 |
1.484 |
1.483 |
1.483 |
1.481 |
1.481 |
1.482 |
|
|
1.482 |
|
1.483 |
|
| M06-2X |
|
|
|
|
1.465 |
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.494 |
|
|
1.491 |
1.490 |
1.490 |
1.487 |
1.488 |
1.488 |
1.485 |
|
1.489 |
1.485 |
|
|
| PBEPBEultrafine |
|
|
|
|
1.491 |
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.463 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.502 |
1.502 |
1.499 |
1.487 |
1.487 |
1.487 |
1.488 |
1.489 |
|
|
1.463 |
1.492 |
|
|
|
| MP2FU |
|
|
|
|
1.486 |
|
|
1.486 |
|
|
|
|
|
|
|
|
| MP3 |
|
|
|
|
1.490 |
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.465 |
|
1.464 |
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.486 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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 |
1.504 |
1.508 |
1.498 |
1.501 |
1.490 |
1.490 |
| density functional |
B1B95 |
1.503 |
1.505 |
|
|
|
|
| B3LYP |
1.511 |
1.512 |
1.504 |
1.503 |
1.494 |
1.494 |
| Moller Plesset perturbation |
MP2FC |
1.527 |
1.510 |
1.517 |
1.500 |
1.512 |
1.512 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
