Geometry Comparison
ClF- (clorine monofluoride anion)
distance is atom 1 (F) to atom 2 (Cl)
No experimental bond length available. Calculated bond lengths are shown.
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
PM3 |
2.031 |
| PM6 |
1.966 |
| composite |
G2 |
2.944 |
| G3 |
2.944 |
| G3B3 |
2.340 |
| CBS-Q |
2.944 |
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 |
cc-pV(T+d)Z |
| hartree fock |
HF |
2.664 |
2.906 |
2.905 |
2.944 |
2.944 |
2.944 |
3.036 |
3.125 |
3.125 |
2.918 |
2.880 |
2.787 |
2.917 |
2.992 |
3.023 |
2.915 |
| density functional |
LSDA |
|
|
|
2.301 |
2.244 |
2.244 |
|
|
2.244 |
|
|
|
|
|
|
|
| SVWN |
|
2.305 |
|
|
2.242 |
|
2.210 |
|
|
|
|
|
|
|
|
|
| BLYP |
|
2.442 |
2.396 |
2.472 |
2.421 |
2.421 |
2.368 |
2.418 |
2.418 |
2.363 |
|
2.406 |
2.375 |
|
|
|
| B1B95 |
|
2.322 |
2.322 |
2.356 |
2.313 |
2.313 |
|
2.313 |
2.313 |
2.271 |
|
2.302 |
|
|
2.244 |
|
| B3LYP |
|
2.389 |
2.345 |
2.387 |
2.340 |
2.340 |
2.293 |
2.341 |
2.341 |
|
2.310 |
2.328 |
2.300 |
2.284 |
2.276 |
2.295 |
| B3LYPultrafine |
|
|
|
|
2.337 |
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
2.382 |
2.333 |
2.369 |
2.321 |
2.321 |
|
2.320 |
2.320 |
2.276 |
|
2.310 |
2.277 |
|
|
|
| mPW1PW91 |
|
2.365 |
2.316 |
2.348 |
2.302 |
2.302 |
|
2.302 |
2.302 |
2.260 |
|
2.291 |
|
|
|
|
| M06-2X |
|
|
|
|
2.238 |
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
2.408 |
2.356 |
2.423 |
2.368 |
2.368 |
|
2.367 |
2.367 |
2.311 |
|
2.356 |
|
|
|
|
| HSEh1PBE |
|
|
|
|
2.302 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
2.517 |
2.385 |
|
|
|
2.050 |
|
|
|
2.070 |
|
|
2.064 |
2.047 |
2.053 |
| MP2FU |
|
2.515 |
2.383 |
|
|
|
2.049 |
|
|
|
|
|
|
|
|
2.051 |
| MP4 |
|
2.499 |
|
|
2.132 |
|
|
|
2.146 |
|
|
|
2.089 |
|
|
|
| B2PLYP |
|
|
|
|
2.264 |
|
2.231 |
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
2.609 |
2.514 |
2.304 |
|
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
2.510 |
2.443 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
2.466 |
2.390 |
2.364 |
|
|
2.174 |
2.277 |
2.277 |
|
|
2.256 |
|
|
|
|
| QCISD(T) |
|
|
|
|
2.214 |
|
|
|
|
|
|
2.231 |
2.179 |
2.190 |
2.163 |
|
| Coupled Cluster |
CCD |
|
2.581 |
2.459 |
2.275 |
|
|
2.075 |
|
|
|
|
|
|
2.089 |
|
|
| CCSD(T) |
|
|
|
|
|
|
|
|
|
|
|
2.236 |
2.187 |
2.201 |
2.172 |
|
| CCSD(T)=FULL |
|
|
|
|
2.216 |
|
|
|
|
|
|
|
|
|
|
|
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 |
2.848 |
2.841 |
2.863 |
2.855 |
2.538 |
2.541 |
| density functional |
B3LYP |
2.377 |
2.322 |
2.369 |
2.314 |
2.356 |
2.355 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
