Geometry Comparison
PCl5 (Phosphorus pentachloride)
distance is atom 1 (P) to atom 5 (Cl)
Experimental bond length is 2.214 Å
original data displayed. press to display differences
differences displayed. press to display original data
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
PM3 |
2.093 |
| PM6 |
2.119 |
| composite |
G2 |
2.026 |
| G3 |
2.145 |
| G3B3 |
2.177 |
| molecular mechanics |
DREIDING |
1.877 |
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) |
6-311+G(3df,2p) |
TZVP |
cc-pVDZ |
cc-pVTZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
cc-pV(T+d)Z |
| hartree fock |
HF |
2.183 |
2.318 |
2.153 |
2.313 |
2.146 |
2.145 |
2.149 |
2.156 |
2.155 |
2.138 |
2.134 |
2.156 |
2.156 |
2.143 |
2.160 |
2.144 |
2.135 |
| density functional |
LSDA |
2.190 |
2.287 |
2.134 |
2.286 |
2.137 |
2.137 |
2.140 |
2.153 |
2.153 |
2.111 |
|
|
2.140 |
2.120 |
2.142 |
|
|
| SVWN |
|
2.287 |
|
|
2.137 |
|
2.140 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
2.249 |
2.366 |
2.206 |
2.366 |
2.209 |
2.210 |
2.214 |
|
2.228 |
2.184 |
|
|
2.209 |
2.194 |
2.212 |
|
|
| B1B95 |
2.200 |
2.302 |
2.142 |
2.300 |
2.141 |
2.143 |
2.145 |
2.157 |
2.157 |
2.123 |
|
|
2.148 |
2.126 |
2.148 |
|
|
| B3LYP |
2.222 |
2.335 |
2.175 |
2.334 |
2.177 |
2.177 |
2.181 |
2.193 |
|
2.157 |
2.157 |
2.183 |
2.180 |
2.164 |
|
|
2.154 |
| B3LYPultrafine |
|
|
|
|
2.177 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
2.315 |
2.157 |
2.314 |
2.158 |
2.158 |
|
2.171 |
|
2.138 |
|
|
2.161 |
2.144 |
2.163 |
|
|
| mPW1PW91 |
|
2.308 |
|
2.305 |
2.150 |
2.150 |
2.152 |
2.163 |
2.163 |
2.131 |
|
|
2.154 |
|
2.156 |
|
|
| M06-2X |
|
|
|
|
2.147 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
2.330 |
|
|
2.176 |
2.176 |
2.179 |
2.191 |
2.192 |
2.150 |
2.148 |
|
2.175 |
2.158 |
|
|
|
| PBEPBEultrafine |
|
|
|
|
2.176 |
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
2.150 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
2.357 |
2.140 |
2.353 |
2.139 |
2.139 |
2.142 |
2.156 |
2.156 |
2.124 |
|
2.149 |
2.058 |
|
|
|
2.120 |
| MP2FU |
|
|
|
|
2.139 |
|
|
2.155 |
|
|
|
|
|
|
|
|
|
| MP3 |
|
|
|
|
2.146 |
|
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
2.160 |
|
2.163 |
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
2.369 |
|
|
2.148 |
|
|
|
2.162 |
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
2.146 |
|
|
|
|
|
|
|
|
|
|
|
|
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 |
2.307 |
2.159 |
2.307 |
2.159 |
2.311 |
2.317 |
| density functional |
B1B95 |
2.317 |
2.167 |
|
|
|
|
| B3LYP |
2.344 |
2.191 |
2.340 |
2.188 |
2.342 |
2.343 |
| Moller Plesset perturbation |
MP2FC |
2.354 |
2.161 |
2.352 |
2.156 |
2.350 |
2.357 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
