Geometry Comparison
HBr- (hydrogen bromide anion)
distance is atom 1 (H) to atom 2 (Br)
No experimental bond length available. Calculated bond lengths are shown.
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
PM6 |
1.895 |
| composite |
G2 |
3.220 |
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 |
2.361 |
3.196 |
3.065 |
3.154 |
3.226 |
3.071 |
4.491 |
4.040 |
3.754 |
3.161 |
3.807 |
3.195 |
3.493 |
3.558 |
3.559 |
3.616 |
3.611 |
| density functional |
LSDA |
2.256 |
2.253 |
2.253 |
2.273 |
2.274 |
2.233 |
2.113 |
2.191 |
2.159 |
2.226 |
|
2.201 |
2.152 |
2.119 |
1.808 |
1.622 |
1.596 |
| SVWN |
|
2.303 |
|
|
2.274 |
|
2.114 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
2.332 |
2.486 |
2.426 |
2.423 |
2.441 |
2.428 |
2.394 |
2.370 |
2.350 |
2.398 |
|
2.396 |
2.353 |
|
|
|
|
| B1B95 |
2.284 |
2.359 |
2.359 |
2.375 |
2.384 |
2.370 |
2.405 |
2.344 |
2.323 |
2.351 |
|
2.340 |
2.324 |
2.308 |
2.244 |
2.198 |
2.188 |
| B3LYP |
2.285 |
2.414 |
2.364 |
2.378 |
2.387 |
2.372 |
2.383 |
2.343 |
2.320 |
2.350 |
2.324 |
2.343 |
2.321 |
2.304 |
2.223 |
2.194 |
2.185 |
| B3LYPultrafine |
|
|
|
|
2.383 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
2.282 |
2.378 |
2.326 |
2.351 |
2.355 |
2.333 |
2.353 |
2.307 |
2.274 |
2.315 |
|
2.298 |
2.272 |
|
|
|
|
| mPW1PW91 |
2.271 |
2.369 |
2.317 |
2.348 |
2.349 |
2.326 |
2.361 |
2.308 |
2.273 |
2.308 |
|
2.289 |
2.271 |
|
|
|
|
| M06-2X |
|
|
|
|
2.416 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
2.313 |
2.400 |
2.344 |
2.361 |
2.368 |
2.348 |
2.327 |
2.305 |
2.269 |
2.327 |
|
2.310 |
2.267 |
2.229 |
|
|
1.611 |
| HSEh1PBE |
|
|
|
|
2.354 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
2.887 |
2.797 |
2.845 |
2.938 |
2.702 |
4.420 |
3.337 |
2.572 |
2.676 |
2.666 |
2.497 |
|
|
2.662 |
|
|
| MP2FU |
|
2.883 |
2.787 |
2.833 |
2.916 |
2.688 |
4.404 |
3.310 |
2.563 |
2.635 |
|
2.489 |
|
|
|
|
|
| MP3 |
|
|
|
|
2.867 |
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
2.797 |
|
|
2.817 |
|
|
|
2.375 |
|
|
|
2.299 |
|
|
|
|
| B2PLYP |
|
|
|
|
2.428 |
|
2.472 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
2.819 |
2.748 |
2.778 |
2.881 |
|
|
3.186 |
|
|
|
|
|
|
|
|
|
| CISD |
|
2.771 |
2.728 |
2.733 |
2.844 |
|
|
3.012 |
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
2.755 |
2.688 |
2.719 |
2.789 |
2.595 |
4.379 |
2.792 |
2.374 |
2.546 |
|
2.373 |
2.317 |
|
|
|
|
| QCISD(T) |
|
|
|
|
2.764 |
|
|
|
|
|
|
2.357 |
2.296 |
|
2.336 |
2.209 |
|
| Coupled Cluster |
CCD |
|
2.808 |
2.712 |
2.767 |
2.838 |
2.633 |
4.414 |
2.986 |
2.397 |
2.585 |
|
2.384 |
2.326 |
|
2.443 |
2.251 |
|
| CCSD |
|
|
|
|
2.791 |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
2.765 |
|
|
|
|
|
|
2.357 |
2.296 |
|
2.336 |
2.209 |
|
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 |
4.575 |
|
4.170 |
|
3.741 |
4.978 |
| density functional |
B3LYP |
2.568 |
|
2.362 |
|
2.475 |
2.563 |
| Moller Plesset perturbation |
MP2FC |
4.405 |
|
3.657 |
|
3.473 |
5.018 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
