Geometry Comparison
CCl2- (dichloromethylene anion)
distance is atom 1 (C) 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 |
PM6 |
1.833 |
| composite |
G2 |
1.946 |
| G3 |
1.946 |
| G3B3 |
1.962 |
| CBS-Q |
1.945 |
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 |
| hartree fock |
HF |
1.963 |
2.114 |
2.039 |
2.092 |
1.946 |
1.946 |
1.924 |
1.943 |
1.943 |
1.927 |
1.933 |
1.946 |
1.916 |
1.904 |
1.926 |
1.905 |
1.898 |
| ROHF |
|
2.112 |
2.039 |
2.091 |
1.946 |
1.946 |
1.925 |
1.943 |
1.943 |
|
|
1.946 |
1.917 |
1.905 |
1.928 |
1.907 |
1.900 |
| density functional |
LSDA |
1.975 |
1.961 |
1.961 |
2.019 |
1.904 |
1.904 |
1.876 |
1.898 |
1.898 |
1.868 |
|
1.894 |
1.859 |
|
1.862 |
1.840 |
|
| BLYP |
2.032 |
2.115 |
2.052 |
2.103 |
1.998 |
1.998 |
1.973 |
1.996 |
1.996 |
1.968 |
|
1.987 |
1.961 |
|
|
|
|
| B1B95 |
1.987 |
1.997 |
1.997 |
2.048 |
1.931 |
1.931 |
1.907 |
1.926 |
1.926 |
1.901 |
|
1.922 |
1.892 |
|
1.896 |
1.878 |
|
| B3LYP |
2.004 |
2.090 |
2.022 |
2.074 |
1.962 |
1.962 |
1.937 |
1.959 |
1.959 |
1.935 |
1.947 |
1.953 |
1.925 |
1.911 |
1.927 |
1.910 |
1.901 |
| B3LYPultrafine |
|
|
|
|
1.962 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
1.990 |
2.071 |
1.999 |
2.051 |
1.935 |
1.935 |
1.911 |
1.929 |
1.929 |
1.907 |
|
1.927 |
1.898 |
|
|
|
|
| mPW1PW91 |
1.982 |
2.064 |
1.991 |
2.043 |
1.925 |
1.925 |
1.902 |
1.920 |
1.920 |
1.899 |
|
1.918 |
1.889 |
|
1.893 |
1.875 |
|
| PBEPBE |
2.005 |
2.081 |
2.011 |
2.064 |
1.951 |
1.951 |
1.927 |
1.948 |
1.948 |
1.921 |
|
1.942 |
1.913 |
|
1.913 |
1.896 |
|
| Moller Plesset perturbation |
MP2FC |
1.980 |
2.107 |
2.010 |
2.086 |
1.904 |
1.904 |
1.875 |
1.896 |
1.896 |
1.885 |
1.893 |
1.910 |
1.875 |
1.858 |
1.901 |
1.862 |
|
| MP2FU |
1.980 |
2.107 |
2.010 |
2.087 |
1.901 |
1.901 |
1.872 |
1.893 |
1.893 |
1.874 |
|
1.908 |
1.865 |
1.851 |
1.899 |
1.847 |
|
| ROMP2 |
1.980 |
2.010 |
2.010 |
2.087 |
1.903 |
1.903 |
1.874 |
1.895 |
1.895 |
1.883 |
|
1.908 |
1.874 |
|
1.899 |
|
|
| MP3 |
|
|
|
|
1.912 |
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
2.130 |
|
|
1.930 |
|
|
|
1.924 |
|
|
|
1.901 |
|
|
|
|
| Configuration interaction |
CID |
|
2.113 |
2.017 |
2.094 |
1.912 |
|
|
1.905 |
|
|
|
|
|
|
|
|
|
| CISD |
|
2.120 |
2.021 |
2.102 |
1.916 |
|
|
1.909 |
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
2.135 |
2.035 |
2.119 |
1.927 |
1.927 |
1.899 |
1.920 |
1.920 |
1.907 |
|
1.936 |
1.898 |
|
1.926 |
1.884 |
|
| QCISD(T) |
|
|
|
|
1.934 |
|
|
|
|
|
|
1.943 |
1.905 |
|
|
|
|
| Coupled Cluster |
CCD |
|
2.118 |
2.024 |
2.100 |
1.915 |
1.915 |
1.889 |
1.908 |
1.908 |
1.899 |
|
1.924 |
1.890 |
|
1.916 |
1.877 |
|
| CCSD(T) |
|
|
|
|
1.931 |
|
|
|
|
|
|
1.941 |
1.904 |
1.886 |
1.932 |
1.891 |
|
| CCSD(T)=FULL |
|
|
|
|
1.929 |
|
|
|
|
|
|
1.939 |
1.892 |
1.878 |
1.930 |
1.876 |
|
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 |
2.064 |
1.937 |
2.067 |
1.937 |
2.078 |
2.084 |
| density functional |
B3LYP |
2.072 |
1.970 |
2.069 |
1.966 |
2.068 |
2.070 |
| Moller Plesset perturbation |
MP2FC |
2.068 |
1.912 |
2.067 |
1.907 |
2.070 |
2.078 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
