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

Geometry Comparison

AlO (Aluminum monoxide)


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

Experimental bond length is 1.618  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.608
PM6 1.534
composite G2 1.697
G3 1.697
G3B3 1.639
G4 1.642
CBS-Q 1.704

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 cc-pV(T+d)Z
hartree fock HF 1.621 1.718 1.689 1.762 1.697 1.697 1.706 1.698 1.697 1.684 1.686 1.702 1.729 1.692 1.685 1.723 1.692 1.685 1.682
ROHF   1.719 1.692   1.704 1.704 1.716 1.705         1.738 1.701          
density functional LSDA 1.597 1.662 1.633 1.681 1.626 1.626 1.632 1.627 1.627 1.614     1.648 1.620   1.642      
SVWN   1.662     1.626   1.632                        
BLYP 1.618 1.684 1.655 1.706 1.652 1.652 1.659 1.654 1.654 1.639     1.672 1.648   1.669      
B1B95 1.601 1.668 1.639 1.693 1.632 1.634 1.640 1.635 1.635 1.622     1.659 1.629   dnf      
B3LYP 1.607 1.673 1.643 1.698 1.638 1.638 1.646 1.640   1.627 1.628 1.643 1.662 1.635 1.629 1.656 1.636 1.629 1.624
B3LYPultrafine         1.639                       1.651    
B3PW91   1.670 1.640 1.693 1.633 1.633 1.639 1.634   1.622     1.658 1.630   1.651      
mPW1PW91   1.668   1.693 1.631 1.631 1.637 1.632 1.632 1.620     1.656 1.627   1.649      
M06-2X         1.619                            
PBEPBE   1.682     1.647 1.647 1.653 1.648 1.648 1.634 1.635   1.668 1.642     1.642   1.631
PBEPBEultrafine         1.647                            
PBE1PBE         1.632                            
HSEh1PBE         1.633                            
TPSSh         1.648   1.653             1.646          
Moller Plesset perturbation MP2   1.712 1.670 1.744 1.647 1.647 1.618 1.645 1.645 1.627   1.646 1.683 1.632 1.619 1.658 1.632 1.617 1.608
MP2=FULL   1.713     1.648 1.648 1.620 1.644         1.684   1.584 1.655     1.590
MP3         1.668   1.679                        
MP3=FULL         1.663   1.682                        
MP4         1.657                 1.640          
B2PLYP         1.613                 1.630          
Configuration interaction CID         1.671     1.666                      
CISD         1.659                            
Quadratic configuration interaction QCISD   1.693     1.653   1.660 1.648 1.648       1.681 1.643         1.633
Coupled Cluster CCD         1.670     1.666                      
CCSD         1.650                            
CCSD(T)   1.678     1.654 1.654 1.660   1.648         1.642         1.631

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 1.780 1.703 1.769 1.704 1.767 1.758
density functional B1B95 1.691 1.636        
B3LYP 1.703 1.646 1.702 1.646 1.689 1.685
Moller Plesset perturbation MP2 1.754 1.635   1.629 1.746 1.737
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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