Geometry Comparison
OCSe (Carbonyl selenide)
distance is atom 1 (C) to atom 3 (Se)
Experimental bond length is 1.709 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 |
1.645 |
| PM6 |
1.699 |
| composite |
G2 |
1.714 |
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 |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
| hartree fock |
HF |
1.663 |
1.767 |
1.727 |
1.743 |
1.714 |
1.714 |
1.705 |
1.729 |
1.729 |
|
1.727 |
1.728 |
1.732 |
1.730 |
1.728 |
1.733 |
|
| density functional |
LSDA |
1.647 |
1.719 |
1.702 |
1.705 |
1.691 |
1.691 |
1.681 |
1.699 |
1.699 |
1.681 |
|
|
1.705 |
1.698 |
|
1.704 |
|
| SVWN |
|
1.719 |
|
|
1.691 |
|
1.681 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.673 |
1.750 |
1.733 |
1.737 |
1.719 |
1.719 |
1.710 |
1.732 |
1.732 |
1.709 |
|
|
1.736 |
1.729 |
|
|
|
| B1B95 |
1.658 |
1.732 |
1.710 |
1.715 |
|
1.697 |
1.688 |
1.708 |
1.708 |
1.689 |
|
|
1.712 |
1.706 |
|
1.710 |
|
| B3LYP |
1.663 |
1.741 |
1.720 |
1.725 |
1.708 |
1.708 |
1.698 |
1.719 |
1.719 |
1.698 |
|
1.716 |
1.723 |
1.718 |
|
1.723 |
1.717 |
| B3PW91 |
1.660 |
1.735 |
1.714 |
1.718 |
1.701 |
1.701 |
1.691 |
1.711 |
1.711 |
1.692 |
|
|
1.715 |
1.710 |
|
|
|
| mPW1PW91 |
1.657 |
1.734 |
1.711 |
1.716 |
1.698 |
1.698 |
1.689 |
1.709 |
1.709 |
1.690 |
|
|
1.712 |
1.708 |
|
|
|
| M06-2X |
|
|
|
|
1.704 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.666 |
1.741 |
1.723 |
1.725 |
1.709 |
1.709 |
1.699 |
1.720 |
1.720 |
|
|
|
1.723 |
1.718 |
|
1.723 |
1.717 |
| HSEh1PBE |
|
|
|
|
1.699 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
1.678 |
1.746 |
1.727 |
1.730 |
1.704 |
1.704 |
1.694 |
1.713 |
1.713 |
1.693 |
|
1.704 |
1.715 |
1.702 |
|
1.717 |
|
| MP2FU |
1.677 |
1.746 |
1.726 |
1.729 |
1.700 |
1.700 |
1.691 |
1.708 |
1.708 |
1.679 |
|
|
1.714 |
1.695 |
|
1.715 |
|
| MP4 |
|
|
|
|
1.717 |
|
|
|
|
|
|
|
|
1.717 |
|
|
|
| B2PLYP |
|
|
|
|
1.708 |
|
1.699 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.708 |
|
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
1.709 |
|
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
1.684 |
1.766 |
1.740 |
1.750 |
1.717 |
1.717 |
|
1.730 |
1.730 |
1.706 |
|
|
1.732 |
|
|
|
|
| QCISD(T) |
|
|
|
|
1.718 |
|
|
|
|
|
|
|
|
1.719 |
|
|
|
| Coupled Cluster |
CCD |
1.678 |
1.758 |
1.735 |
1.740 |
1.712 |
1.712 |
|
1.723 |
1.723 |
1.701 |
|
|
1.726 |
|
|
|
|
| CCSD |
|
|
|
|
1.715 |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.717 |
|
|
|
|
|
|
|
|
1.718 |
|
|
|
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 |
1.776 |
|
1.773 |
|
1.765 |
1.757 |
| density functional |
B1B95 |
1.746 |
|
|
|
|
|
| B3LYP |
1.753 |
|
1.751 |
|
1.742 |
1.735 |
| Moller Plesset perturbation |
MP2FC |
1.756 |
|
1.752 |
|
1.746 |
1.741 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
