Geometry Comparison
ClF3 (Chlorine trifluoride)
distance is atom 1 (Cl) to atom 2 (F)
Experimental bond length is 1.597 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 |
1.628 |
| composite |
G2 |
1.579 |
| G3 |
1.579 |
| G3B3 |
1.651 |
| CBS-Q |
1.581 |
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 |
1.795 |
1.673 |
1.601 |
1.699 |
1.579 |
1.579 |
1.578 |
1.579 |
1.579 |
1.554 |
1.543 |
1.573 |
1.591 |
1.549 |
1.581 |
1.549 |
1.543 |
1.588 |
1.544 |
| density functional |
LSDA |
1.877 |
1.793 |
1.674 |
1.804 |
1.642 |
1.642 |
1.647 |
1.662 |
1.662 |
1.614 |
|
|
1.662 |
1.619 |
1.651 |
|
|
|
|
| SVWN |
|
1.793 |
|
|
1.642 |
|
1.647 |
|
|
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.936 |
1.867 |
1.746 |
|
1.701 |
1.701 |
1.708 |
1.730 |
1.730 |
1.673 |
|
|
1.726 |
1.678 |
1.709 |
|
|
|
|
| B1B95 |
1.870 |
1.757 |
1.659 |
1.775 |
1.626 |
1.631 |
1.632 |
1.645 |
1.645 |
1.608 |
|
|
1.649 |
1.602 |
1.632 |
|
|
|
|
| B3LYP |
1.882 |
1.779 |
1.682 |
1.793 |
1.651 |
1.650 |
1.654 |
1.667 |
|
1.625 |
1.617 |
1.656 |
1.670 |
1.627 |
1.657 |
1.625 |
1.618 |
1.666 |
1.618 |
| B3LYPultrafine |
|
|
|
|
1.651 |
|
1.654 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.766 |
1.669 |
1.783 |
1.639 |
1.639 |
1.641 |
1.653 |
|
1.615 |
|
|
1.656 |
1.614 |
1.645 |
|
|
|
|
| mPW1PW91 |
|
1.753 |
|
1.770 |
1.630 |
1.630 |
1.632 |
1.642 |
1.642 |
1.606 |
|
|
1.646 |
1.605 |
1.636 |
|
|
|
|
| M06-2X |
|
|
|
|
1.615 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.837 |
|
1.894 |
1.677 |
1.677 |
1.681 |
1.701 |
1.702 |
1.652 |
1.642 |
|
1.699 |
1.654 |
|
1.651 |
|
|
|
| PBEPBEultrafine |
|
|
|
|
1.677 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.631 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.770 |
1.667 |
1.791 |
1.638 |
1.637 |
1.641 |
1.644 |
1.644 |
|
|
1.635 |
1.657 |
1.606 |
1.648 |
|
1.598 |
1.653 |
1.598 |
| MP2FU |
|
1.770 |
|
|
1.635 |
1.635 |
1.639 |
1.644 |
|
|
|
|
1.657 |
|
1.646 |
|
1.595 |
1.652 |
1.596 |
| MP3 |
|
|
|
|
1.632 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
|
|
|
1.649 |
|
|
|
|
|
|
|
|
1.620 |
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.644 |
|
1.649 |
|
|
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.608 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
1.609 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.787 |
|
|
1.637 |
|
|
1.645 |
1.646 |
|
|
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
1.631 |
|
|
|
|
|
|
|
|
|
|
|
|
1.645 |
1.586 |
| CCSD |
|
|
|
|
1.636 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.649 |
|
|
|
|
|
|
|
|
|
|
|
|
1.669 |
1.605 |
| CCSD(T)=FULL |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1.668 |
1.604 |
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 |
1.715 |
1.584 |
1.708 |
1.582 |
1.708 |
1.702 |
| density functional |
B1B95 |
1.790 |
1.641 |
|
|
|
|
| B3LYP |
1.809 |
1.662 |
1.801 |
1.661 |
1.813 |
1.807 |
| Moller Plesset perturbation |
MP2FC |
1.795 |
|
1.790 |
1.651 |
1.788 |
1.789 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
