Geometry Comparison
ClFO3 (Perchloryl fluoride)
distance is atom 1 (F) to atom 2 (Cl)
Experimental bond length is 1.598 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 |
1.690 |
| PM6 |
1.613 |
| composite |
G3 |
1.579 |
| G3B3 |
1.679 |
| CBS-Q |
1.582 |
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 |
1.683 |
1.676 |
1.574 |
|
1.579 |
1.579 |
1.583 |
1.582 |
1.582 |
1.542 |
1.534 |
1.579 |
1.599 |
1.545 |
1.593 |
1.546 |
1.533 |
| density functional |
LSDA |
1.960 |
1.826 |
1.648 |
1.884 |
1.661 |
1.661 |
1.685 |
1.695 |
1.695 |
1.624 |
|
|
1.692 |
1.648 |
1.706 |
|
|
| SVWN |
|
1.826 |
|
|
1.661 |
|
1.686 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
2.059 |
1.917 |
1.722 |
1.972 |
1.736 |
1.736 |
1.777 |
1.781 |
1.781 |
1.704 |
|
|
1.771 |
1.733 |
1.798 |
|
|
| B1B95 |
1.973 |
1.815 |
1.642 |
1.873 |
1.648 |
1.654 |
1.673 |
1.681 |
1.681 |
1.619 |
|
|
1.684 |
1.627 |
1.685 |
|
|
| B3LYP |
1.990 |
1.840 |
1.667 |
1.896 |
1.679 |
1.679 |
1.705 |
1.713 |
|
1.644 |
1.647 |
1.716 |
1.712 |
1.665 |
|
|
1.641 |
| B3LYPultrafine |
|
|
|
|
1.679 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.827 |
1.653 |
1.885 |
1.665 |
1.665 |
1.685 |
1.693 |
|
1.629 |
|
|
1.695 |
1.646 |
1.704 |
|
|
| mPW1PW91 |
|
1.808 |
|
1.867 |
1.653 |
1.653 |
1.670 |
1.678 |
1.679 |
1.617 |
|
|
1.682 |
1.632 |
1.689 |
|
|
| M06-2X |
|
|
|
|
1.629 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
|
|
|
1.705 |
1.705 |
1.737 |
1.744 |
1.744 |
1.673 |
1.679 |
|
1.739 |
1.696 |
|
|
|
| PBEPBEultrafine |
|
|
|
|
1.705 |
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.653 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.891 |
1.668 |
2.054 |
1.684 |
1.684 |
1.716 |
1.714 |
1.714 |
|
|
1.717 |
1.722 |
1.649 |
|
|
1.626 |
| MP2FU |
|
|
|
|
1.680 |
1.680 |
1.712 |
1.711 |
|
|
|
|
|
|
|
|
1.623 |
| MP3 |
|
|
|
|
1.645 |
|
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.680 |
|
1.710 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.616 |
|
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
1.616 |
|
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.850 |
|
|
|
|
|
|
1.667 |
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
1.646 |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD |
|
|
|
|
1.650 |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.671 |
|
|
|
|
|
|
|
|
|
|
|
|
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 |
1.708 |
1.596 |
1.704 |
1.594 |
1.705 |
1.706 |
| density functional |
B1B95 |
1.918 |
1.687 |
|
|
|
|
| B3LYP |
1.937 |
1.719 |
1.935 |
1.719 |
1.949 |
1.951 |
| Moller Plesset perturbation |
MP2FC |
|
1.745 |
2.241 |
1.744 |
|
2.248 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
