Geometry Comparison
BF- (Boron monofluoride anion)
distance is atom 1 (B) to atom 2 (F)
No experimental bond length available. Calculated bond lengths are shown.
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
AM1 |
1.209 |
| PM6 |
1.338 |
| composite |
G2 |
1.406 |
| G3 |
1.406 |
| G3B3 |
1.413 |
| CBS-Q |
1.420 |
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) |
TZVP |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
| hartree fock |
HF |
1.388 |
1.419 |
1.419 |
1.478 |
1.406 |
1.406 |
1.313 |
1.384 |
1.384 |
1.385 |
1.354 |
1.411 |
1.356 |
1.343 |
1.313 |
1.265 |
1.257 |
| density functional |
SVWN |
|
1.407 |
|
|
|
|
1.335 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.423 |
1.433 |
1.433 |
1.487 |
1.429 |
1.429 |
1.362 |
1.409 |
1.409 |
1.405 |
|
1.425 |
1.388 |
|
|
|
|
| B1B95 |
1.402 |
1.420 |
1.420 |
1.472 |
1.411 |
1.411 |
1.344 |
1.392 |
1.392 |
1.391 |
|
1.410 |
1.371 |
1.360 |
1.348 |
1.306 |
1.297 |
| B3LYP |
1.406 |
1.420 |
1.420 |
1.473 |
1.413 |
1.413 |
1.348 |
1.394 |
1.394 |
1.391 |
1.372 |
1.412 |
1.373 |
1.362 |
1.351 |
1.311 |
1.302 |
| B3LYPultrafine |
|
|
|
|
1.413 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
1.404 |
1.423 |
1.423 |
1.474 |
1.413 |
1.413 |
1.346 |
1.394 |
1.394 |
1.392 |
|
1.413 |
1.371 |
|
|
|
|
| mPW1PW91 |
1.400 |
1.420 |
1.420 |
1.471 |
1.409 |
1.409 |
1.343 |
1.390 |
1.390 |
1.389 |
|
1.410 |
1.368 |
|
|
|
|
| M06-2X |
|
|
|
|
1.408 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.416 |
1.431 |
1.431 |
1.483 |
1.424 |
1.424 |
1.358 |
1.404 |
1.404 |
1.402 |
|
1.422 |
1.382 |
1.372 |
|
|
1.315 |
| HSEh1PBE |
|
|
|
|
1.410 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
1.388 |
1.427 |
1.427 |
1.497 |
1.424 |
1.424 |
1.355 |
1.395 |
1.395 |
1.396 |
1.375 |
1.421 |
1.375 |
1.365 |
1.373 |
1.312 |
1.294 |
| MP2FU |
1.388 |
1.427 |
1.427 |
1.497 |
1.421 |
1.421 |
1.352 |
1.394 |
1.394 |
1.390 |
|
1.420 |
1.368 |
1.360 |
|
|
1.288 |
| MP3 |
|
|
|
|
1.420 |
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
1.433 |
|
|
1.430 |
|
|
|
1.402 |
|
|
|
1.380 |
|
|
|
|
| B2PLYP |
|
|
|
|
1.416 |
|
1.350 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.425 |
1.425 |
1.494 |
1.420 |
|
|
1.390 |
|
|
|
|
|
|
|
|
|
| CISD |
|
1.428 |
1.428 |
1.497 |
1.422 |
|
|
1.392 |
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.432 |
1.432 |
1.504 |
1.430 |
1.430 |
1.354 |
1.400 |
1.400 |
1.400 |
|
1.428 |
1.376 |
|
|
|
|
| QCISD(T) |
|
|
|
|
1.431 |
|
|
|
|
|
|
1.429 |
1.379 |
|
1.377 |
1.317 |
|
| Coupled Cluster |
CCD |
|
1.428 |
1.428 |
1.498 |
1.425 |
1.425 |
1.350 |
1.395 |
1.395 |
1.396 |
|
1.422 |
1.372 |
|
1.370 |
1.306 |
|
| CCSD(T) |
|
|
|
|
|
|
|
|
|
|
|
1.428 |
1.378 |
1.367 |
1.375 |
1.316 |
1.303 |
| CCSD(T)=FULL |
|
|
|
|
1.426 |
|
|
|
|
|
|
|
|
1.361 |
|
|
1.297 |
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 |
1.469 |
1.379 |
1.467 |
1.379 |
1.487 |
1.486 |
| density functional |
B3LYP |
1.473 |
1.401 |
1.474 |
1.401 |
1.482 |
1.482 |
| Moller Plesset perturbation |
MP2FC |
1.508 |
1.405 |
1.501 |
1.404 |
1.517 |
1.516 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
