Geometry Comparison
HCl- (hydrogen chloride anion)
distance is atom 1 () to atom 2 ()
No experimental bond length available. Calculated bond lengths are shown.
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
AM1 |
1.688 |
| PM3 |
1.651 |
| PM6 |
3.703 |
| composite |
G2 |
3.770 |
| G3 |
3.770 |
| G3B3 |
2.286 |
| CBS-Q |
3.770 |
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 |
2.470 |
3.434 |
3.473 |
3.780 |
|
3.633 |
5.080 |
4.211 |
3.671 |
3.631 |
3.326 |
2.962 |
3.067 |
1.305 |
1.284 |
3.064 |
| density functional |
LSDA |
2.177 |
2.179 |
2.179 |
2.198 |
2.153 |
2.131 |
2.060 |
2.093 |
2.048 |
2.122 |
|
2.068 |
2.019 |
1.427 |
1.377 |
|
| SVWN |
|
2.208 |
|
|
|
|
2.060 |
|
|
|
|
|
|
|
|
|
| BLYP |
2.261 |
2.380 |
2.362 |
2.385 |
2.342 |
2.312 |
2.276 |
2.266 |
2.229 |
2.316 |
|
2.260 |
2.215 |
|
|
|
| B1B95 |
2.223 |
2.323 |
2.323 |
2.339 |
2.296 |
2.268 |
2.281 |
2.255 |
2.214 |
2.266 |
|
2.199 |
2.176 |
1.366 |
1.321 |
|
| B3LYP |
2.216 |
2.325 |
2.306 |
2.324 |
2.286 |
2.260 |
2.257 |
2.242 |
2.202 |
2.258 |
2.180 |
2.197 |
2.172 |
1.404 |
1.347 |
2.166 |
| B3LYPultrafine |
|
|
|
|
2.283 |
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
2.221 |
2.301 |
2.279 |
2.296 |
2.254 |
2.226 |
2.226 |
2.212 |
2.161 |
2.219 |
|
2.151 |
2.123 |
|
|
|
| mPW1PW91 |
2.214 |
2.300 |
2.277 |
2.295 |
2.252 |
2.224 |
2.237 |
2.219 |
2.164 |
2.214 |
|
2.143 |
2.119 |
|
|
|
| M06-2X |
|
|
|
|
2.305 |
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
2.245 |
2.311 |
2.289 |
2.308 |
2.264 |
2.235 |
2.210 |
2.203 |
2.153 |
2.231 |
|
2.162 |
2.120 |
|
|
|
| HSEh1PBE |
|
|
|
|
2.257 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
3.144 |
3.105 |
3.389 |
3.189 |
2.773 |
4.964 |
3.272 |
2.679 |
2.822 |
2.325 |
2.292 |
2.246 |
1.339 |
1.306 |
2.242 |
| MP2FU |
|
3.132 |
3.088 |
3.367 |
3.154 |
2.752 |
4.879 |
3.248 |
2.665 |
2.792 |
|
2.288 |
2.232 |
|
|
2.227 |
| MP3 |
|
|
|
|
3.151 |
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
3.082 |
|
|
3.029 |
|
|
|
2.322 |
|
|
|
2.145 |
|
|
|
| B2PLYP |
|
|
|
|
2.348 |
|
2.345 |
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
3.138 |
3.130 |
3.391 |
3.235 |
|
|
3.204 |
|
|
|
|
|
|
|
|
| CISD |
|
3.034 |
3.074 |
3.172 |
3.098 |
|
|
3.067 |
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
2.980 |
2.976 |
3.066 |
2.923 |
2.576 |
4.870 |
2.848 |
2.293 |
2.641 |
|
2.209 |
2.171 |
|
|
|
| QCISD(T) |
|
|
|
|
2.876 |
|
|
|
|
|
|
2.193 |
2.148 |
1.345 |
1.314 |
|
| Coupled Cluster |
CCD |
|
3.119 |
3.078 |
3.361 |
3.137 |
2.686 |
4.939 |
3.079 |
2.352 |
2.747 |
|
2.207 |
2.171 |
1.335 |
1.304 |
|
| CCSD |
|
|
|
|
2.924 |
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
2.877 |
|
|
|
|
|
|
2.193 |
2.148 |
1.345 |
1.313 |
2.144 |
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 |
4.044 |
4.037 |
3.598 |
3.586 |
3.282 |
3.278 |
| density functional |
B3LYP |
2.414 |
2.372 |
2.228 |
2.183 |
2.317 |
2.307 |
| Moller Plesset perturbation |
MP2FC |
3.828 |
3.770 |
3.097 |
2.849 |
2.988 |
2.981 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
