Geometry Comparison
CH3COCl (Acetyl Chloride)
distance is atom 1 (C) to atom 4 (Cl)
Experimental bond length is 1.798 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 |
AM1 |
1.744 |
| PM3 |
1.780 |
| PM6 |
1.796 |
| composite |
G2 |
1.784 |
| G3 |
1.784 |
| G3B3 |
1.835 |
| CBS-Q |
1.792 |
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 |
1.831 |
1.931 |
1.803 |
1.861 |
1.784 |
1.784 |
1.781 |
1.796 |
1.796 |
1.790 |
1.779 |
1.801 |
1.798 |
1.789 |
1.797 |
1.789 |
1.784 |
| density functional |
LSDA |
1.873 |
1.937 |
1.838 |
1.884 |
1.807 |
1.807 |
1.799 |
1.815 |
1.816 |
1.799 |
|
|
1.809 |
1.798 |
1.805 |
|
|
| SVWN |
|
1.937 |
|
|
1.809 |
|
1.800 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.922 |
2.016 |
1.917 |
1.959 |
1.876 |
1.877 |
1.867 |
1.892 |
1.893 |
1.871 |
|
|
1.879 |
1.871 |
1.876 |
|
|
| B1B95 |
1.871 |
1.946 |
1.839 |
1.888 |
1.805 |
1.810 |
1.802 |
1.818 |
1.818 |
1.807 |
|
|
1.815 |
1.801 |
1.808 |
|
|
| B3LYP |
1.889 |
1.976 |
1.869 |
1.916 |
1.835 |
1.835 |
1.828 |
1.847 |
|
1.833 |
1.821 |
1.844 |
1.840 |
1.830 |
1.839 |
1.830 |
1.826 |
| B3LYPultrafine |
|
|
|
|
1.835 |
|
1.828 |
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.954 |
1.847 |
1.895 |
1.817 |
1.817 |
1.810 |
1.824 |
|
1.814 |
|
|
1.824 |
1.813 |
1.820 |
|
|
| mPW1PW91 |
|
1.943 |
|
1.885 |
1.808 |
1.808 |
1.801 |
1.817 |
1.817 |
1.806 |
|
|
1.814 |
1.805 |
1.812 |
|
|
| M06-2X |
|
|
|
|
1.807 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.980 |
|
|
1.842 |
1.843 |
1.833 |
1.852 |
1.852 |
1.837 |
1.825 |
|
1.846 |
1.835 |
|
1.836 |
|
| PBEPBEultrafine |
|
|
|
|
1.842 |
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.808 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
2.019 |
1.877 |
1.944 |
1.801 |
1.799 |
1.792 |
1.808 |
1.806 |
|
|
1.815 |
1.818 |
1.801 |
1.822 |
|
1.797 |
| MP2FU |
|
2.019 |
|
|
1.799 |
1.797 |
1.790 |
1.805 |
|
|
|
|
1.816 |
|
|
|
1.789 |
| MP3 |
|
|
|
|
1.790 |
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
|
|
|
1.814 |
|
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.821 |
|
1.813 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.783 |
|
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
1.785 |
|
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.990 |
|
|
1.797 |
|
|
1.804 |
1.801 |
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
1.791 |
|
|
|
|
|
|
|
|
|
|
|
|
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 |
1.852 |
1.791 |
1.851 |
1.795 |
1.859 |
1.866 |
| density functional |
B1B95 |
1.886 |
1.816 |
|
|
|
|
| B3LYP |
1.911 |
1.842 |
1.909 |
1.843 |
1.908 |
1.912 |
| Moller Plesset perturbation |
MP2FC |
1.928 |
1.813 |
1.932 |
1.818 |
1.935 |
1.950 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
