Geometry Comparison
ClF3 (Chlorine trifluoride)
distance is atom 1 (Cl) to atom 3 (F)
Experimental bond length is 1.697 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 |
1.671 |
| PM6 |
1.699 |
| composite |
G2 |
1.672 |
| G3 |
1.672 |
| G3B3 |
1.729 |
| CBS-Q |
1.677 |
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 |
cc-pCVDZ |
cc-pCVTZ |
| hartree fock |
HF |
1.777 |
1.757 |
1.676 |
1.796 |
1.672 |
1.672 |
1.682 |
1.689 |
1.689 |
1.657 |
1.653 |
1.685 |
1.691 |
1.660 |
1.693 |
1.661 |
1.650 |
1.687 |
1.650 |
| density functional |
LSDA |
1.856 |
1.839 |
1.725 |
1.858 |
1.708 |
1.708 |
1.730 |
1.741 |
1.741 |
1.692 |
|
|
1.732 |
1.709 |
1.738 |
|
|
|
|
| SVWN |
|
1.838 |
|
|
1.708 |
|
1.729 |
|
|
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.909 |
1.904 |
1.792 |
|
1.769 |
1.769 |
1.796 |
1.805 |
1.805 |
1.753 |
|
|
1.793 |
1.771 |
1.800 |
|
|
|
|
| B1B95 |
1.852 |
1.822 |
1.719 |
1.851 |
1.704 |
1.708 |
1.726 |
1.737 |
1.737 |
1.695 |
|
|
1.731 |
1.700 |
1.731 |
|
|
|
|
| B3LYP |
1.866 |
1.842 |
1.742 |
1.869 |
1.729 |
1.729 |
1.750 |
1.759 |
|
1.715 |
1.721 |
1.762 |
1.751 |
1.728 |
1.758 |
1.732 |
1.715 |
1.747 |
1.714 |
| B3LYPultrafine |
|
|
|
|
1.729 |
|
1.751 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.831 |
1.729 |
1.858 |
1.716 |
1.717 |
1.735 |
1.745 |
|
1.703 |
|
|
1.739 |
1.713 |
1.744 |
|
|
|
|
| mPW1PW91 |
|
1.819 |
|
1.849 |
1.708 |
1.708 |
1.726 |
1.735 |
1.735 |
1.695 |
|
|
1.730 |
1.704 |
1.735 |
|
|
|
|
| M06-2X |
|
|
|
|
1.697 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.882 |
|
1.894 |
1.745 |
1.745 |
1.769 |
1.779 |
1.779 |
1.731 |
1.739 |
|
1.770 |
1.744 |
|
1.750 |
|
|
|
| PBEPBEultrafine |
|
|
|
|
1.745 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.709 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.860 |
1.734 |
1.908 |
1.720 |
1.720 |
1.746 |
1.750 |
1.750 |
|
|
1.753 |
1.747 |
1.707 |
1.758 |
|
1.696 |
1.742 |
1.695 |
| MP2FU |
|
1.860 |
|
|
1.717 |
1.718 |
1.744 |
1.749 |
|
|
|
|
1.746 |
|
1.756 |
|
1.693 |
1.741 |
1.693 |
| MP3 |
|
|
|
|
1.710 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
|
|
|
1.731 |
|
|
|
|
|
|
|
|
1.722 |
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.725 |
|
1.751 |
|
|
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.692 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
1.694 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.872 |
|
|
1.717 |
|
|
1.743 |
1.743 |
|
|
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
1.709 |
|
|
|
|
|
|
|
|
|
|
|
|
1.727 |
1.678 |
| CCSD |
|
|
|
|
1.714 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.726 |
|
|
|
|
|
|
|
|
|
|
|
|
1.751 |
1.697 |
| CCSD(T)=FULL |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1.750 |
1.695 |
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 |
1.827 |
1.689 |
1.824 |
1.691 |
1.829 |
1.833 |
| density functional |
B1B95 |
1.876 |
1.729 |
|
|
|
|
| B3LYP |
1.895 |
1.752 |
1.893 |
1.754 |
1.899 |
1.903 |
| Moller Plesset perturbation |
MP2FC |
1.985 |
|
1.963 |
1.756 |
2.014 |
2.000 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
