Geometry Comparison
CCl2O (Phosgene)
distance is atom 2 (C) to atom 3 (Cl)
Experimental bond length is 1.737 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 |
1.737 |
| PM6 |
1.734 |
| composite |
G2 |
1.735 |
| G3 |
1.735 |
| G3B3 |
1.766 |
| CBS-Q |
1.739 |
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 |
1.802 |
1.830 |
1.741 |
1.793 |
1.735 |
1.735 |
1.734 |
1.740 |
1.740 |
1.735 |
1.729 |
1.746 |
1.742 |
1.735 |
1.741 |
1.735 |
1.732 |
| density functional |
LSDA |
1.823 |
1.831 |
1.755 |
1.802 |
1.743 |
1.743 |
1.739 |
1.745 |
1.745 |
1.735 |
|
|
1.746 |
1.735 |
1.742 |
|
|
| SVWN |
|
1.831 |
|
|
1.743 |
|
1.739 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.871 |
1.895 |
1.810 |
1.859 |
1.793 |
1.792 |
1.788 |
1.797 |
1.797 |
1.785 |
|
|
1.796 |
1.786 |
1.791 |
|
|
| B1B95 |
1.827 |
1.841 |
1.759 |
1.807 |
1.744 |
1.746 |
1.743 |
1.749 |
1.749 |
1.742 |
|
|
1.750 |
1.739 |
1.745 |
|
|
| B3LYP |
1.845 |
1.864 |
1.779 |
1.829 |
1.766 |
1.766 |
1.762 |
1.770 |
|
1.761 |
1.752 |
1.772 |
1.770 |
1.760 |
1.767 |
1.760 |
1.756 |
| B3LYPultrafine |
|
|
|
|
1.766 |
|
1.762 |
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.847 |
1.765 |
1.813 |
1.752 |
1.752 |
1.749 |
1.755 |
|
1.748 |
|
|
1.756 |
1.748 |
1.753 |
|
|
| mPW1PW91 |
|
1.839 |
|
1.806 |
1.747 |
1.747 |
1.744 |
1.749 |
1.749 |
1.743 |
|
|
1.750 |
1.742 |
1.748 |
|
|
| M06-2X |
|
|
|
|
1.748 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.866 |
|
|
1.769 |
1.769 |
1.765 |
1.771 |
1.771 |
1.762 |
1.755 |
|
1.772 |
1.762 |
|
1.763 |
|
| PBEPBEultrafine |
|
|
|
|
1.769 |
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.746 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.894 |
1.777 |
1.849 |
1.745 |
1.745 |
1.741 |
1.748 |
1.748 |
|
|
1.755 |
1.758 |
1.742 |
1.758 |
|
1.740 |
| MP2FU |
|
1.895 |
|
|
1.743 |
1.743 |
1.739 |
1.747 |
|
|
|
|
1.756 |
|
1.756 |
|
1.733 |
| MP3 |
|
|
|
|
1.744 |
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
|
|
|
1.757 |
|
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.757 |
|
1.753 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.736 |
|
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
1.737 |
|
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.892 |
|
|
1.748 |
|
|
1.752 |
1.751 |
|
|
|
|
1.747 |
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
1.745 |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD |
|
|
|
|
1.746 |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.752 |
|
|
|
|
|
|
|
|
1.752 |
|
|
|
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 |
1.797 |
1.746 |
1.795 |
1.747 |
1.791 |
1.800 |
| density functional |
B1B95 |
1.821 |
1.763 |
|
|
|
|
| B3LYP |
1.839 |
1.779 |
1.837 |
1.779 |
1.828 |
1.833 |
| Moller Plesset perturbation |
MP2FC |
1.854 |
1.761 |
1.853 |
1.761 |
1.849 |
1.861 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
