Geometry Comparison
C4H5NO (3-Methylisoxazole)
distance is atom 1 (C) to atom 8 (C)
Experimental bond length is 1.514 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 |
1.475 |
| PM6 |
1.469 |
| composite |
G2 |
1.497 |
| G3 |
1.497 |
| G3B3 |
1.498 |
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 |
1.517 |
1.496 |
1.496 |
1.490 |
1.497 |
1.496 |
1.496 |
1.495 |
1.495 |
1.495 |
1.493 |
1.465 |
1.495 |
|
1.496 |
1.493 |
| density functional |
LSDA |
1.508 |
1.480 |
1.480 |
1.476 |
1.478 |
1.477 |
1.477 |
1.474 |
1.474 |
1.474 |
|
|
1.477 |
1.471 |
1.477 |
|
| SVWN |
|
1.453 |
|
|
1.478 |
|
1.457 |
|
|
|
|
|
|
|
|
|
| BLYP |
1.541 |
1.513 |
|
1.508 |
1.508 |
1.507 |
1.508 |
|
1.506 |
1.505 |
|
|
1.507 |
1.503 |
1.507 |
|
| B1B95 |
1.518 |
1.493 |
1.493 |
1.488 |
1.489 |
1.490 |
1.490 |
1.488 |
1.488 |
1.488 |
|
|
1.488 |
1.484 |
1.488 |
|
| B3LYP |
1.529 |
1.501 |
1.501 |
1.496 |
1.498 |
1.497 |
1.498 |
1.496 |
|
1.495 |
1.492 |
1.464 |
1.497 |
1.492 |
|
|
| B3LYPultrafine |
|
|
|
|
1.498 |
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.496 |
1.496 |
1.491 |
1.493 |
1.493 |
|
1.491 |
|
1.491 |
|
|
1.492 |
1.488 |
1.492 |
|
| mPW1PW91 |
|
1.493 |
|
1.488 |
1.491 |
1.490 |
1.490 |
1.488 |
1.489 |
1.489 |
|
|
1.489 |
|
1.490 |
|
| M06-2X |
|
|
|
|
1.465 |
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.503 |
|
|
1.499 |
1.498 |
1.498 |
1.496 |
1.496 |
1.496 |
1.493 |
|
1.497 |
1.494 |
|
|
| PBEPBEultrafine |
|
|
|
|
1.499 |
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.463 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.509 |
1.509 |
1.506 |
1.494 |
1.493 |
1.494 |
1.495 |
1.496 |
1.491 |
|
1.463 |
1.499 |
|
|
|
| MP2FU |
|
|
|
|
1.492 |
|
|
1.493 |
|
|
|
|
|
|
|
|
| MP3 |
|
|
|
|
1.496 |
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.465 |
|
1.464 |
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.492 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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 |
1.510 |
1.513 |
1.504 |
1.506 |
1.497 |
1.497 |
| density functional |
B1B95 |
1.510 |
1.511 |
|
|
|
|
| B3LYP |
1.518 |
1.518 |
1.512 |
1.510 |
1.503 |
1.503 |
| Moller Plesset perturbation |
MP2FC |
1.533 |
1.515 |
1.523 |
1.506 |
1.520 |
1.520 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
