Geometry Comparison
CH3I (methyl iodide)
distance is atom 1 () to atom 2 ()
Experimental bond length is 2.136 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
Calculated bond length in Å
Methods with standard basis sets
|
|
3-21G |
3-21G* |
6-311G* |
6-311G** |
| hartree fock |
HF |
2.194 |
2.178 |
2.160 |
|
| density functional |
BLYP |
2.241 |
2.220 |
2.203 |
|
| B1B95 |
2.185 |
2.168 |
2.147 |
|
| B3LYP |
2.213 |
2.193 |
2.175 |
|
| B3PW91 |
2.193 |
2.176 |
2.156 |
|
| mPW1PW91 |
2.187 |
2.170 |
2.150 |
|
| PBEPBE |
2.208 |
2.189 |
2.170 |
|
| Moller Plesset perturbation |
MP2FC |
2.204 |
2.199 |
2.150 |
|
| MP2FU |
2.203 |
2.198 |
2.151 |
|
| Configuration interaction |
CID |
2.206 |
2.195 |
2.150 |
|
| CISD |
2.210 |
2.197 |
2.152 |
|
| Quadratic configuration interaction |
QCISD |
2.219 |
2.207 |
2.162 |
2.157 |
| QCISD(T) |
2.222 |
2.213 |
2.168 |
|
| Coupled Cluster |
CCD |
2.212 |
2.204 |
2.157 |
|
| CCSD(T) |
2.222 |
2.212 |
2.168 |
2.162 |
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 |
2.180 |
|
2.176 |
|
2.180 |
2.186 |
| density functional |
B1B95 |
2.177 |
|
2.172 |
|
dnf |
2.183 |
| B3LYP |
2.202 |
|
2.222 |
|
2.192 |
2.202 |
| Moller Plesset perturbation |
MP2FC |
2.197 |
|
2.192 |
|
2.194 |
2.200 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
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