Geometry Comparison
SiHCl3 (Trichlorosilane)
distance is atom 1 (Si) to atom 3 (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 |
2.059 |
| PM6 |
2.020 |
| composite |
G2 |
2.038 |
| G3 |
2.038 |
| G3B3 |
2.055 |
| CBS-Q |
2.038 |
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 |
2.073 |
2.138 |
2.026 |
2.147 |
2.038 |
2.038 |
2.038 |
2.034 |
2.035 |
2.036 |
2.030 |
2.048 |
2.056 |
2.039 |
2.060 |
2.039 |
2.032 |
| density functional |
LSDA |
2.081 |
2.128 |
2.021 |
2.142 |
2.036 |
2.036 |
2.036 |
2.030 |
2.031 |
2.027 |
|
|
2.052 |
2.031 |
2.054 |
|
|
| SVWN |
|
2.128 |
|
|
2.035 |
|
2.036 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
2.115 |
2.174 |
2.058 |
2.188 |
2.074 |
2.075 |
2.076 |
2.071 |
2.072 |
2.067 |
|
|
2.092 |
2.072 |
2.094 |
|
|
| B1B95 |
2.084 |
2.135 |
2.024 |
2.147 |
2.035 |
2.038 |
2.038 |
2.033 |
2.033 |
2.033 |
|
|
2.055 |
2.034 |
2.055 |
|
|
| B3LYP |
2.098 |
2.153 |
2.040 |
2.166 |
2.055 |
2.055 |
2.055 |
2.051 |
|
2.049 |
2.042 |
2.062 |
2.073 |
2.053 |
2.074 |
2.053 |
2.044 |
| B3LYPultrafine |
|
|
|
|
2.055 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
2.144 |
2.033 |
2.155 |
2.046 |
2.046 |
2.046 |
2.041 |
|
2.040 |
|
|
2.063 |
2.044 |
2.065 |
|
|
| mPW1PW91 |
|
2.139 |
|
2.150 |
2.041 |
2.041 |
2.041 |
2.036 |
2.037 |
2.036 |
|
|
2.058 |
2.039 |
2.061 |
|
|
| M06-2X |
|
|
|
|
2.040 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
2.156 |
|
|
2.059 |
2.059 |
2.060 |
2.055 |
2.055 |
2.052 |
2.046 |
|
|
2.056 |
|
2.057 |
|
| PBEPBEultrafine |
|
|
|
|
2.059 |
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
2.042 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
2.167 |
2.022 |
2.179 |
2.035 |
2.034 |
2.034 |
|
2.028 |
2.035 |
|
2.044 |
2.058 |
2.037 |
|
|
2.030 |
| MP2FU |
|
2.168 |
|
|
2.032 |
2.031 |
2.031 |
2.027 |
|
|
|
|
2.055 |
|
|
|
2.021 |
| MP3 |
|
|
|
|
2.038 |
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
|
|
|
2.041 |
|
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
2.045 |
|
2.045 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
2.034 |
|
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
2.035 |
|
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
2.173 |
|
|
2.040 |
|
|
2.034 |
2.033 |
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
2.038 |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD |
|
|
|
|
2.039 |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
2.042 |
|
|
|
|
|
|
|
|
|
|
|
|
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 |
2.155 |
2.052 |
2.156 |
2.052 |
2.127 |
2.140 |
| density functional |
B1B95 |
2.176 |
2.065 |
|
|
|
|
| B3LYP |
2.185 |
2.071 |
2.183 |
2.071 |
2.154 |
2.162 |
| Moller Plesset perturbation |
MP2FC |
2.189 |
2.054 |
2.189 |
2.052 |
2.153 |
2.167 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
