Geometry Comparison
CHClCCl2 (Trichloroethylene)
distance is atom 2 (C) to atom 5 (Cl)
Experimental bond length is 1.720 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 |
1.678 |
| PM6 |
1.707 |
| composite |
G3 |
1.727 |
| G3B3 |
1.742 |
| CBS-Q |
1.729 |
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 |
1.775 |
1.796 |
1.733 |
1.785 |
1.727 |
1.727 |
1.727 |
1.728 |
1.728 |
1.724 |
1.719 |
1.735 |
1.732 |
1.725 |
1.733 |
1.725 |
1.721 |
| density functional |
LSDA |
1.778 |
1.780 |
1.720 |
1.776 |
1.716 |
1.716 |
1.716 |
1.714 |
1.714 |
1.707 |
|
|
1.718 |
1.707 |
1.718 |
|
|
| SVWN |
|
1.780 |
|
|
1.716 |
|
1.716 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.820 |
1.835 |
1.768 |
1.828 |
1.762 |
1.762 |
1.762 |
1.762 |
1.762 |
1.753 |
|
|
1.764 |
1.755 |
1.766 |
|
|
| B1B95 |
1.785 |
1.791 |
1.731 |
1.785 |
1.723 |
1.725 |
1.725 |
1.724 |
1.724 |
1.718 |
|
|
1.727 |
1.718 |
1.725 |
|
|
| B3LYP |
1.801 |
1.812 |
1.748 |
1.805 |
1.742 |
1.742 |
1.742 |
1.742 |
|
1.735 |
1.730 |
1.747 |
1.745 |
1.736 |
|
|
1.731 |
| B3LYPultrafine |
|
|
|
|
1.742 |
|
1.743 |
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.798 |
1.736 |
1.791 |
1.731 |
1.731 |
1.730 |
1.729 |
|
1.724 |
|
|
1.733 |
1.724 |
1.733 |
|
|
| mPW1PW91 |
|
1.792 |
|
1.786 |
1.726 |
1.726 |
1.726 |
1.725 |
1.725 |
1.720 |
|
|
1.728 |
|
1.729 |
|
|
| M06-2X |
|
|
|
|
1.728 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.810 |
|
|
1.741 |
1.741 |
1.741 |
1.740 |
1.739 |
1.733 |
1.727 |
|
1.743 |
1.735 |
|
|
|
| PBEPBEultrafine |
|
|
|
|
1.741 |
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.725 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.828 |
1.744 |
1.817 |
1.725 |
1.725 |
1.724 |
1.724 |
1.724 |
|
|
1.733 |
1.734 |
|
|
|
1.717 |
| MP2FU |
|
|
|
|
1.723 |
1.723 |
1.723 |
1.723 |
|
|
|
|
|
|
|
|
1.711 |
| MP3 |
|
|
|
|
1.730 |
|
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.735 |
|
1.735 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.724 |
|
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
1.724 |
|
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.834 |
|
|
|
|
|
|
1.732 |
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
1.731 |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.735 |
|
|
|
|
|
|
|
|
|
|
|
|
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 |
1.791 |
1.738 |
1.788 |
1.738 |
1.783 |
1.790 |
| density functional |
B1B95 |
1.799 |
1.741 |
|
|
|
|
| B3LYP |
1.818 |
1.757 |
1.816 |
1.758 |
1.804 |
1.807 |
| Moller Plesset perturbation |
MP2FC |
1.827 |
1.741 |
1.824 |
1.741 |
1.819 |
1.829 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
