Geometry Comparison
PCl- (phosphorus monochloride anion)
distance is atom 1 (P) 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 |
AM1 |
1.872 |
| PM3 |
2.058 |
| PM6 |
2.096 |
| composite |
G2 |
2.232 |
| G3 |
2.232 |
| G3B3 |
2.236 |
| CBS-Q |
2.232 |
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 |
cc-pV(T+d)Z |
| hartree fock |
HF |
2.263 |
2.449 |
2.250 |
2.422 |
2.232 |
2.232 |
2.221 |
2.242 |
2.242 |
2.212 |
2.246 |
2.263 |
2.219 |
2.204 |
2.240 |
2.203 |
2.195 |
2.209 |
| ROHF |
|
|
|
|
2.232 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| density functional |
LSDA |
2.229 |
2.172 |
2.172 |
2.328 |
2.178 |
2.178 |
2.170 |
2.190 |
2.190 |
2.145 |
|
2.189 |
2.153 |
2.140 |
2.169 |
2.140 |
2.131 |
|
| SVWN |
|
2.349 |
|
|
|
|
2.170 |
|
|
|
|
|
|
|
|
|
|
|
| BLYP |
2.297 |
2.435 |
2.269 |
2.417 |
2.267 |
2.267 |
2.257 |
2.284 |
2.284 |
2.236 |
|
2.280 |
2.246 |
|
|
|
|
|
| B1B95 |
2.248 |
2.197 |
2.197 |
2.353 |
2.195 |
2.195 |
2.185 |
2.206 |
2.206 |
2.167 |
|
2.210 |
2.174 |
2.161 |
2.189 |
2.159 |
2.151 |
|
| B3LYP |
2.275 |
2.413 |
2.239 |
2.392 |
2.236 |
2.236 |
2.227 |
2.251 |
2.251 |
2.208 |
2.247 |
2.252 |
2.217 |
2.203 |
2.230 |
2.201 |
2.192 |
2.204 |
| B3LYPultrafine |
|
|
|
|
2.235 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
2.258 |
2.389 |
2.209 |
2.364 |
2.207 |
2.207 |
2.199 |
2.218 |
2.218 |
2.179 |
|
2.223 |
2.186 |
|
|
|
|
|
| mPW1PW91 |
2.251 |
2.383 |
2.201 |
2.357 |
2.199 |
2.199 |
2.191 |
2.210 |
2.210 |
2.172 |
|
2.215 |
2.179 |
|
|
|
|
|
| M06-2X |
|
|
|
|
2.207 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
2.266 |
2.395 |
2.221 |
2.373 |
2.220 |
2.220 |
2.212 |
2.234 |
2.234 |
2.189 |
|
2.232 |
2.197 |
2.185 |
|
|
2.174 |
|
| HSEh1PBE |
|
|
|
|
2.200 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
2.266 |
2.442 |
2.200 |
2.418 |
2.196 |
2.196 |
2.188 |
2.210 |
2.210 |
2.174 |
2.211 |
2.225 |
2.180 |
2.160 |
2.219 |
2.168 |
2.152 |
2.170 |
| MP2FU |
2.266 |
2.442 |
2.200 |
2.418 |
2.195 |
2.195 |
2.187 |
2.209 |
2.209 |
2.163 |
|
2.224 |
2.171 |
2.156 |
|
|
2.146 |
2.158 |
| MP3 |
|
|
|
|
2.205 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
2.454 |
|
|
2.214 |
|
|
|
2.228 |
|
|
|
2.199 |
|
|
|
|
|
| B2PLYP |
|
|
|
|
2.220 |
|
2.211 |
|
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
2.448 |
2.215 |
2.424 |
2.208 |
|
|
2.220 |
|
|
|
|
|
|
|
|
|
|
| CISD |
|
2.452 |
2.218 |
2.430 |
2.211 |
|
|
2.223 |
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
2.458 |
2.223 |
2.437 |
2.215 |
2.215 |
2.206 |
2.228 |
2.228 |
2.196 |
|
2.250 |
2.202 |
|
|
|
|
|
| QCISD(T) |
|
|
|
|
2.219 |
|
|
|
|
|
|
2.252 |
2.203 |
|
2.246 |
2.192 |
|
|
| Coupled Cluster |
CCD |
|
2.450 |
2.217 |
2.427 |
2.210 |
2.210 |
2.201 |
2.223 |
2.223 |
2.193 |
|
2.245 |
2.199 |
|
2.238 |
2.187 |
|
|
| CCSD |
|
|
|
|
2.214 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
|
|
|
|
|
|
|
2.252 |
2.203 |
|
2.245 |
2.191 |
|
|
| CCSD(T)=FULL |
|
|
|
|
2.217 |
|
|
|
|
|
|
|
|
|
|
|
|
|
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 |
2.414 |
2.244 |
2.412 |
2.243 |
2.433 |
2.428 |
| density functional |
B3LYP |
2.401 |
2.254 |
2.398 |
2.251 |
2.416 |
2.404 |
| Moller Plesset perturbation |
MP2FC |
2.416 |
2.216 |
2.413 |
2.214 |
2.428 |
2.421 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
