Geometry Comparison
CH3NO3 (Methyl nitrate)
distance is atom 1 (N) to atom 4 (O)
Experimental bond length is 1.402 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 |
1.523 |
| PM6 |
1.420 |
| composite |
G3 |
1.330 |
| G3B3 |
1.416 |
| CBS-Q |
1.329 |
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 |
1.434 |
1.406 |
1.406 |
1.361 |
1.330 |
1.330 |
1.330 |
1.330 |
1.330 |
1.328 |
1.326 |
1.335 |
1.331 |
1.328 |
1.329 |
1.328 |
| density functional |
LSDA |
1.542 |
1.499 |
1.499 |
1.473 |
1.414 |
1.414 |
1.413 |
1.425 |
1.425 |
1.408 |
|
|
1.420 |
1.417 |
1.413 |
|
| SVWN |
|
1.499 |
|
|
1.414 |
|
1.412 |
|
|
|
|
|
|
|
|
|
| BLYP |
1.599 |
1.558 |
1.558 |
1.550 |
1.487 |
1.487 |
1.487 |
1.501 |
1.501 |
1.480 |
|
|
1.497 |
1.497 |
1.488 |
|
| B1B95 |
1.521 |
1.478 |
1.478 |
1.450 |
1.391 |
1.397 |
1.396 |
1.403 |
1.403 |
1.394 |
|
|
1.402 |
1.391 |
1.389 |
|
| B3LYP |
1.538 |
1.497 |
1.497 |
1.470 |
1.416 |
1.417 |
1.415 |
1.424 |
|
1.413 |
1.414 |
1.429 |
1.422 |
1.420 |
|
|
| B3LYPultrafine |
|
|
|
|
1.416 |
|
1.415 |
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.486 |
1.486 |
1.457 |
1.404 |
1.404 |
1.402 |
1.410 |
|
1.400 |
|
|
1.409 |
1.406 |
1.402 |
|
| mPW1PW91 |
|
1.473 |
|
1.442 |
1.392 |
1.392 |
1.390 |
1.397 |
1.397 |
1.389 |
|
|
1.397 |
|
1.390 |
|
| M06-2X |
|
|
|
|
1.381 |
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.537 |
|
|
1.458 |
1.458 |
1.457 |
1.469 |
1.470 |
1.452 |
1.456 |
|
1.468 |
1.464 |
|
|
| PBEPBEultrafine |
|
|
|
|
1.458 |
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.392 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.503 |
1.503 |
1.491 |
1.415 |
1.417 |
1.418 |
1.412 |
1.414 |
|
|
1.423 |
1.422 |
|
|
|
| MP2FU |
|
|
|
|
1.414 |
1.415 |
1.417 |
1.411 |
|
|
|
|
|
|
|
|
| MP3 |
|
|
|
|
1.383 |
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.418 |
|
1.418 |
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.360 |
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
1.362 |
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.506 |
|
|
|
|
|
|
1.399 |
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
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 |
1.374 |
1.341 |
1.372 |
1.341 |
1.372 |
1.372 |
| density functional |
B1B95 |
1.449 |
1.404 |
|
|
|
|
| B3LYP |
1.464 |
1.423 |
1.464 |
1.424 |
1.468 |
1.469 |
| Moller Plesset perturbation |
MP2FC |
1.487 |
1.427 |
1.489 |
1.427 |
1.496 |
1.497 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
