Geometry Comparison
BrF- (bromine fluoride anion)
distance is atom 1 (Br) 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 |
2.000 |
| PM3 |
1.987 |
| PM6 |
1.935 |
| composite |
G2 |
2.947 |
| CBS-Q |
2.887 |
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 |
aug-cc-pVDZ |
aug-cc-pVTZ |
| hartree fock |
HF |
2.632 |
2.922 |
2.792 |
2.814 |
2.947 |
2.947 |
|
3.210 |
3.210 |
2.844 |
3.149 |
2.959 |
3.202 |
3.210 |
3.246 |
| density functional |
LSDA |
2.317 |
2.254 |
2.254 |
2.388 |
2.261 |
2.261 |
2.242 |
2.295 |
2.295 |
2.202 |
|
2.302 |
2.261 |
2.259 |
2.242 |
| SVWN |
|
2.398 |
|
|
2.261 |
|
2.242 |
|
|
|
|
|
|
|
|
| BLYP |
2.396 |
2.544 |
2.403 |
2.537 |
2.423 |
2.423 |
2.386 |
2.466 |
2.466 |
2.357 |
|
2.469 |
2.431 |
|
|
| B1B95 |
2.370 |
2.324 |
2.324 |
2.440 |
2.328 |
2.328 |
2.297 |
2.363 |
2.363 |
2.285 |
|
2.369 |
2.330 |
2.318 |
2.307 |
| B3LYP |
2.366 |
2.484 |
2.357 |
2.466 |
2.360 |
2.360 |
2.326 |
2.398 |
2.398 |
2.312 |
2.378 |
2.402 |
2.365 |
2.350 |
2.340 |
| B3LYPultrafine |
|
|
|
|
2.361 |
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
2.373 |
2.474 |
2.338 |
2.451 |
2.338 |
2.338 |
2.302 |
2.374 |
2.374 |
2.291 |
|
2.380 |
2.339 |
|
|
| mPW1PW91 |
2.364 |
2.455 |
2.323 |
2.432 |
2.322 |
2.322 |
2.287 |
2.357 |
2.357 |
2.277 |
|
2.363 |
2.322 |
|
|
| M06-2X |
|
|
|
|
2.276 |
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
2.386 |
2.506 |
2.354 |
2.494 |
2.369 |
2.369 |
2.336 |
2.412 |
2.412 |
2.310 |
|
2.417 |
2.377 |
|
|
| HSEh1PBE |
|
|
|
|
2.322 |
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
2.632 |
2.443 |
2.280 |
2.267 |
2.158 |
2.158 |
2.174 |
2.165 |
2.165 |
2.122 |
2.178 |
2.190 |
2.149 |
2.181 |
2.167 |
| MP2FU |
2.632 |
2.442 |
2.279 |
2.265 |
2.155 |
2.155 |
2.172 |
2.165 |
2.165 |
2.117 |
|
2.189 |
2.145 |
|
|
| MP3 |
|
|
|
|
2.186 |
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
2.465 |
|
|
2.192 |
|
|
|
2.207 |
|
|
|
2.177 |
|
|
| B2PLYP |
|
|
|
|
2.302 |
|
2.284 |
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
2.521 |
2.337 |
2.322 |
2.194 |
|
|
2.211 |
|
|
|
|
|
|
|
| CISD |
|
2.489 |
2.341 |
2.367 |
2.220 |
|
|
2.240 |
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
2.492 |
2.355 |
2.425 |
2.274 |
2.274 |
2.248 |
2.338 |
2.338 |
2.219 |
|
2.334 |
2.277 |
|
|
| QCISD(T) |
|
|
|
|
2.261 |
|
|
|
|
|
|
2.304 |
2.249 |
2.266 |
2.243 |
| Coupled Cluster |
CCD |
|
2.497 |
2.310 |
2.305 |
2.184 |
2.184 |
2.196 |
2.198 |
2.198 |
2.150 |
|
2.219 |
2.176 |
2.203 |
2.191 |
| CCSD |
|
|
|
|
2.267 |
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
|
|
|
|
|
|
|
2.310 |
2.253 |
2.262 |
2.240 |
| CCSD(T)=FULL |
|
|
|
|
2.258 |
|
|
|
|
|
|
|
|
|
|
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 |
3.153 |
|
3.128 |
|
2.803 |
3.387 |
| density functional |
B3LYP |
2.448 |
|
2.442 |
|
2.458 |
2.445 |
| Moller Plesset perturbation |
MP2FC |
2.207 |
|
2.195 |
|
2.224 |
2.193 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
