Geometry Comparison
SeO2 (Selenium dioxide)
distance is atom 1 (Se) to atom 2 (O)
Experimental bond length is 1.607 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 |
1.605 |
| PM6 |
1.603 |
| composite |
G2 |
1.572 |
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 |
1.682 |
1.617 |
1.599 |
1.639 |
1.572 |
1.572 |
1.569 |
1.563 |
1.563 |
1.552 |
1.555 |
1.561 |
1.572 |
1.556 |
1.554 |
1.577 |
|
| density functional |
LSDA |
1.732 |
1.668 |
1.651 |
1.698 |
1.628 |
1.628 |
1.624 |
1.621 |
1.621 |
1.603 |
|
|
1.632 |
1.610 |
|
1.634 |
|
| SVWN |
|
1.668 |
|
|
1.628 |
|
1.624 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.761 |
1.698 |
1.681 |
1.732 |
1.659 |
1.659 |
1.655 |
1.655 |
1.655 |
1.632 |
|
|
1.665 |
1.642 |
|
|
|
| B1B95 |
1.724 |
1.659 |
1.640 |
1.685 |
|
1.616 |
1.612 |
1.610 |
1.610 |
1.593 |
|
|
1.619 |
1.596 |
|
1.618 |
|
| B3LYP |
1.734 |
1.669 |
1.651 |
1.699 |
1.628 |
1.628 |
1.625 |
1.622 |
1.622 |
1.604 |
|
1.619 |
1.632 |
1.611 |
|
1.635 |
1.613 |
| B3PW91 |
1.730 |
1.665 |
1.646 |
1.691 |
1.621 |
1.621 |
1.618 |
1.615 |
1.615 |
1.598 |
|
|
1.625 |
1.605 |
|
|
|
| mPW1PW91 |
1.724 |
1.659 |
1.640 |
1.685 |
1.615 |
1.615 |
1.612 |
1.609 |
1.609 |
1.593 |
|
|
1.618 |
1.599 |
|
|
|
| M06-2X |
|
|
|
|
1.605 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.754 |
|
|
|
|
|
|
|
1.643 |
1.622 |
|
|
|
|
|
|
1.632 |
| HSEh1PBE |
|
|
|
|
1.617 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
1.742 |
1.693 |
1.675 |
1.716 |
1.645 |
1.645 |
1.644 |
1.634 |
1.634 |
1.616 |
|
1.634 |
1.646 |
1.619 |
|
1.655 |
|
| MP2FU |
1.742 |
1.693 |
1.675 |
1.715 |
1.643 |
1.643 |
1.642 |
1.634 |
1.634 |
1.608 |
|
|
1.645 |
1.615 |
|
1.654 |
|
| MP4 |
|
1.727 |
|
|
1.674 |
|
|
|
|
|
|
|
|
1.644 |
|
|
|
| B2PLYP |
|
|
|
|
1.641 |
|
1.638 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.600 |
|
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
1.603 |
|
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.688 |
1.664 |
1.724 |
1.628 |
1.628 |
|
1.615 |
1.615 |
1.597 |
|
|
1.628 |
1.599 |
|
|
|
| QCISD(T) |
|
|
|
|
1.643 |
|
|
|
|
|
|
|
|
1.614 |
|
|
|
| Coupled Cluster |
CCD |
1.734 |
1.659 |
1.641 |
1.685 |
1.614 |
1.614 |
|
1.600 |
1.600 |
1.587 |
|
|
1.612 |
|
|
|
|
| CCSD |
|
|
|
|
1.621 |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.639 |
|
|
|
|
|
|
|
|
1.611 |
|
|
|
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 |
1.658 |
|
1.658 |
|
1.656 |
1.647 |
| density functional |
B1B95 |
1.708 |
|
|
|
|
|
| B3LYP |
1.719 |
|
1.719 |
|
1.716 |
1.708 |
| Moller Plesset perturbation |
MP2FC |
1.734 |
|
1.736 |
|
1.737 |
1.729 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
