Geometry Comparison
HNO3 (Nitric acid)
distance is atom 1 (N) to atom 2 (O)
Experimental bond length is 1.406 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 |
1.409 |
| PM6 |
1.419 |
| composite |
G2 |
1.334 |
| G3 |
1.334 |
| G3B3 |
1.410 |
| CBS-Q |
1.332 |
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 |
1.424 |
1.414 |
1.414 |
1.366 |
1.334 |
1.332 |
1.333 |
1.333 |
1.333 |
1.331 |
1.330 |
1.340 |
1.333 |
1.332 |
1.333 |
1.332 |
| density functional |
LSDA |
1.514 |
1.480 |
1.480 |
1.455 |
1.399 |
1.398 |
1.400 |
1.406 |
1.406 |
1.394 |
|
|
1.400 |
1.402 |
1.400 |
|
| SVWN |
|
1.481 |
|
|
1.400 |
|
1.401 |
|
|
|
|
|
|
|
|
|
| BLYP |
1.568 |
1.541 |
1.541 |
1.533 |
1.469 |
1.467 |
1.473 |
1.477 |
1.478 |
1.461 |
|
|
1.470 |
1.477 |
1.473 |
|
| B1B95 |
1.499 |
1.473 |
1.473 |
1.444 |
1.386 |
1.390 |
1.392 |
1.395 |
1.395 |
1.388 |
|
|
1.393 |
1.387 |
1.386 |
|
| B3LYP |
1.515 |
1.490 |
1.490 |
1.462 |
1.409 |
1.409 |
1.411 |
1.414 |
|
1.405 |
1.410 |
1.423 |
1.410 |
1.413 |
1.411 |
1.414 |
| B3LYPultrafine |
|
|
|
|
1.410 |
|
1.411 |
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.479 |
1.479 |
1.449 |
1.398 |
1.396 |
1.397 |
1.401 |
|
1.393 |
|
|
1.398 |
1.399 |
1.398 |
|
| mPW1PW91 |
|
1.469 |
|
1.436 |
1.387 |
1.386 |
1.387 |
1.391 |
1.391 |
1.383 |
|
|
1.388 |
1.389 |
1.387 |
|
| M06-2X |
|
|
|
|
1.378 |
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.521 |
|
|
1.441 |
1.439 |
1.443 |
1.448 |
1.448 |
1.435 |
1.442 |
|
1.442 |
1.446 |
|
1.448 |
| PBEPBEultrafine |
|
|
|
|
1.441 |
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.387 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.504 |
1.504 |
1.496 |
1.412 |
1.412 |
1.417 |
1.405 |
1.407 |
|
|
1.420 |
1.410 |
1.404 |
1.416 |
|
| MP2FU |
|
1.504 |
|
|
1.412 |
1.411 |
1.415 |
1.404 |
|
|
|
|
1.410 |
|
|
|
| MP3 |
|
|
|
|
1.383 |
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
|
|
|
1.431 |
|
|
|
|
|
|
|
|
1.426 |
|
|
| B2PLYP |
|
|
|
|
1.412 |
|
1.414 |
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.365 |
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
1.367 |
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.504 |
|
|
1.400 |
|
|
1.393 |
1.394 |
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
1.388 |
|
|
|
|
|
|
|
|
|
|
|
| CCSD |
|
|
|
|
1.395 |
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.414 |
|
|
|
|
|
|
|
|
|
|
|
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 |
1.377 |
1.345 |
1.375 |
1.344 |
1.375 |
1.375 |
| density functional |
B1B95 |
1.445 |
1.399 |
|
|
|
|
| B3LYP |
1.463 |
1.421 |
1.462 |
1.420 |
1.465 |
1.465 |
| Moller Plesset perturbation |
MP2FC |
1.496 |
1.426 |
1.495 |
1.426 |
1.504 |
1.505 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
