return to home page

IV.D.1. (XII.C.1.)

Geometry Comparison

SeO (Selenium monoxide)


distance is atom 1 (Se) to atom 2 (O)

Experimental bond length is 1.639  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.600
PM6 1.624
composite G2 1.608
G3B3 1.668
G4 1.655
CBS-Q 1.614

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 aug-cc-pVQZ
hartree fock HF 1.656 1.658 1.643 1.669 1.608 1.608 1.600 1.601 1.601 1.587 1.592 1.597 1.612 1.591 1.588 1.612 1.591 1.588
ROHF 1.665 1.661 1.639 1.667 1.603 1.603 1.596 1.596 1.596 1.581     1.607 1.586   1.607 1.586  
density functional LSDA 1.729 1.690 1.690 1.729 1.661 1.661 1.651 1.657 1.657 1.636     1.668 1.644   1.665 1.643  
SVWN   1.706     1.660   1.651                      
BLYP 1.753 1.738 1.722 1.764 1.694 1.694 1.684 1.694 1.694 1.668     1.703 1.679        
B1B95 1.712 1.680 1.680 1.715 1.649 1.649 1.639 1.646 1.646 1.625     1.655 1.633 1.629 1.653 1.632 1.629
B3LYP 1.724 1.710 1.695 1.732 1.665 1.665 1.655 1.662 1.662 1.640   1.657 1.673 1.649 1.646 1.670 1.648 1.645
B3LYPultrafine         1.665                       1.651  
B3PW91 1.722 1.706 1.689 1.725 1.657 1.657 1.647 1.654 1.654 1.633     1.664 1.641        
mPW1PW91 1.716 1.700 1.684 1.718 1.651 1.651 1.642 1.648 1.648 1.627     1.658 1.635        
M06-2X         1.642                          
PBEPBE 1.748 1.730 1.712 1.753 1.681 1.681 1.672 1.680 1.680 1.654     1.690 1.666 1.663 1.687 1.666 1.662
PBE1PBE         1.651                          
HSEh1PBE         1.652                          
TPSSh         1.673   1.662             1.653        
Moller Plesset perturbation MP2 1.791 1.783 1.766 1.847 1.715 1.715 1.702 1.712 1.712 1.673   1.701 1.726 1.645 1.638 1.720   1.636
MP2=FULL 1.791 1.783 1.766 1.845 1.712 1.712 1.699 1.711 1.711 1.662     1.724 1.641 1.636 1.718    
MP3         1.663   1.671                      
MP3=FULL         1.668   1.654                      
MP4 1.701 1.774     1.720       1.724         1.655        
B2PLYP         1.685                 1.663        
Configuration interaction CID 1.680 1.718 1.697 1.737 1.654     1.642                    
CISD 1.731 1.724 1.700 1.743 1.657     1.647                    
Quadratic configuration interaction QCISD 1.775 1.747 1.723 1.772 1.679 1.679 1.668 1.670 1.670 1.643     1.684 1.645        
QCISD(T)         1.695     1.655         1.703 1.663   1.698 1.662  
Coupled Cluster CCD 1.681 1.737 1.716 1.761 1.670 1.670 1.659 1.660 1.660 1.635     1.675 1.637   1.670 1.636  
CCSD         1.676                          
CCSD(T)         1.694     1.666     1.646   1.702 1.662 1.654 1.697 1.661 1.651
CCSD(T)=FULL         1.691                   1.651     1.646

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 1.679   1.680   1.683 1.672
density functional B1B95 1.736          
B3LYP 1.745   1.745   1.748 1.738
Moller Plesset perturbation MP2 1.885   1.883   1.880 1.861
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.