Geometry Comparison
PCl5 (Phosphorus pentachloride)
distance is atom 1 (P) to atom 2 (Cl)
Experimental bond length is 2.020 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 |
2.052 |
| PM6 |
2.011 |
| composite |
G2 |
2.146 |
| G3 |
2.026 |
| G3B3 |
2.070 |
| 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 |
2.127 |
2.195 |
2.007 |
2.175 |
2.026 |
2.026 |
2.026 |
2.030 |
2.030 |
2.019 |
2.011 |
2.038 |
2.042 |
2.022 |
2.043 |
2.023 |
2.014 |
| density functional |
LSDA |
2.154 |
2.198 |
2.022 |
2.192 |
2.046 |
2.046 |
2.045 |
2.046 |
2.046 |
2.028 |
|
|
2.060 |
2.030 |
2.057 |
|
|
| SVWN |
|
2.198 |
|
|
2.046 |
|
2.045 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
2.206 |
2.279 |
2.079 |
2.267 |
2.104 |
2.104 |
2.104 |
|
2.110 |
2.087 |
|
|
2.120 |
2.091 |
2.117 |
|
|
| B1B95 |
2.156 |
2.204 |
2.021 |
2.194 |
2.039 |
2.042 |
2.041 |
2.043 |
2.043 |
2.029 |
|
|
2.055 |
2.028 |
2.051 |
|
|
| B3LYP |
2.176 |
2.239 |
2.046 |
2.227 |
2.070 |
2.070 |
2.069 |
2.073 |
|
2.055 |
2.042 |
2.079 |
2.085 |
2.059 |
|
|
2.046 |
| B3LYPultrafine |
|
|
|
|
2.070 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
2.217 |
2.032 |
2.207 |
2.053 |
2.053 |
|
2.055 |
|
2.039 |
|
|
2.067 |
2.042 |
2.066 |
|
|
| mPW1PW91 |
|
2.207 |
|
2.197 |
2.046 |
2.046 |
2.045 |
2.047 |
2.047 |
2.032 |
|
|
2.059 |
|
2.059 |
|
|
| M06-2X |
|
|
|
|
2.042 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
2.242 |
|
|
2.075 |
2.075 |
2.074 |
2.078 |
2.078 |
2.059 |
2.047 |
|
2.088 |
2.063 |
|
|
|
| PBEPBEultrafine |
|
|
|
|
2.075 |
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
2.046 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
2.256 |
2.017 |
2.241 |
2.039 |
2.040 |
2.039 |
2.038 |
2.039 |
2.026 |
|
2.049 |
2.152 |
|
|
|
2.020 |
| MP2FU |
|
|
|
|
2.038 |
|
|
2.038 |
|
|
|
|
|
|
|
|
|
| MP3 |
|
|
|
|
2.043 |
|
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
2.054 |
|
2.054 |
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
2.271 |
|
|
2.044 |
|
|
|
2.047 |
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
2.043 |
|
|
|
|
|
|
|
|
|
|
|
|
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 |
2.196 |
2.051 |
2.190 |
2.050 |
2.191 |
2.191 |
| density functional |
B1B95 |
2.231 |
2.077 |
|
|
|
|
| B3LYP |
2.255 |
2.096 |
2.249 |
2.094 |
2.249 |
2.246 |
| Moller Plesset perturbation |
MP2FC |
2.261 |
2.067 |
2.256 |
2.066 |
2.247 |
2.251 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
