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Geometry Comparison

C4H6O (Cyclobutanone)


distance is atom 2 (C) to atom 3 (C)

Experimental bond length is 1.527  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.528
PM6 1.525
composite G3 1.527
G3B3 1.540
G4 1.540
CBS-Q 1.530

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 daug-cc-pVTZ
hartree fock HF 1.549 1.543 1.543 1.522 1.527 1.526 1.525 1.528 1.527 1.529 1.525 1.526 1.528 1.525 1.528 1.525 dnf
density functional LSDA 1.567 1.543 1.543 1.522 1.522 1.522 1.518 1.520 1.520 1.522     1.523 1.516 1.519    
BLYP 1.603 1.578 1.578 1.555 1.554 1.554 1.551 1.555 1.554 1.555     1.556 1.549 1.552    
B1B95 1.567 1.549 1.549 1.527 1.527 1.528 1.525 1.528 1.527 1.529     1.528 1.522 1.524    
B3LYP 1.581 1.560 1.560 1.539 1.540 1.539 1.536 1.539   1.540 1.534 1.535 1.541 1.534   1.535  
B3LYPultrafine         1.540                 1.535   1.535  
B3PW91   1.554 1.554 1.533 1.534 1.533 1.530 1.533   1.535     1.534 1.529 1.532    
mPW1PW91   1.550 1.550 1.530 1.531 1.530 1.531 1.530 1.529 1.532     1.531   1.529    
M06-2X     1.554   1.533           1.529            
PBEPBE   1.567     1.544 1.543 1.540 1.543 1.542 1.544 1.537   1.544 1.538      
PBEPBEultrafine         1.545                        
PBE1PBE         1.530                        
HSEh1PBE   1.549     1.530   1.527             1.526      
TPSSh         1.541   1.538     1.541       1.536      
wB97X-D     1.551   1.535   1.532   1.533     1.531 1.532 1.530   1.529  
B97D3   1.562     1.546   1.543   1.544   1.540 1.541   1.540   1.539 1.539
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   1.572 1.572 1.551 1.537 1.533 1.532 1.540 1.539     1.534 1.544 1.534   1.534  
MP2=FULL   1.571 1.571 1.551 1.535 1.531 1.529 1.536         1.543 1.527      
MP3         1.533   1.535                    
MP3=FULL         1.535   1.533                    
MP4       1.551                          
B2PLYP         1.537                 1.535      
B2PLYP=FULLultrafine         1.539                 1.531   1.530  
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.575   1.554 1.537 1.537             1.547        
Coupled Cluster CCD       1.550 1.537                        
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 daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.539 1.541 1.535 1.537 1.528 1.529     1.524
density functional B1B95 1.547 1.545              
B3LYP 1.559 1.556 1.555 1.553 1.545 1.545     1.535
PBEPBE                 1.539
Moller Plesset perturbation MP2 1.577 1.553 1.570 1.546 1.567 1.567     1.533
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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