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Geometry Comparison

C3H4O (Cyclopropanone)


distance is atom 3 (C) to atom 4 (C)

Experimental bond length is 1.575  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.524
PM3 1.526
PM6 1.542
composite G2 1.557
G3 1.557
G3B3 1.571
G3MP2 1.557
G4 1.568
CBS-Q 1.560

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 1.542 1.571 1.571 1.564 1.557 1.558 1.561 1.560 1.561 1.558 1.559 1.559 1.561 1.559 1.565 1.559 1.559
density functional LSDA 1.562 1.568 1.568 1.565 1.554 1.554 1.559 1.552 1.553 1.551     1.557 1.552 1.561    
BLYP 1.592 1.605 1.605 1.598 1.606 1.587 1.594 1.587 1.588 1.585     1.590 1.587 1.596    
B1B95 1.561 1.575 1.575 1.569 1.557 1.559 1.562 1.560 1.560 1.558     1.560 1.556 1.562 1.603  
B3LYP 1.574 1.587 1.587 1.582 1.571 1.572 1.577 1.571 1.573 1.570 1.572 1.572 1.574 1.571 1.579 1.571  
B3LYPultrafine         1.571                 1.571   1.569  
B3PW91 1.567 1.580 1.580 1.574 1.564 1.565 1.568 1.564 1.565 1.564     1.566 1.563 1.570 1.604  
mPW1PW91 1.562 1.577 1.577 1.571 1.561 1.562 1.565 1.561 1.562 1.561     1.563 1.560 1.567    
M06-2X     1.580   1.562         1.603 1.563     1.603   1.603  
PBEPBE 1.578 1.592     1.573 1.574 1.579 1.573 1.574 1.572 1.574   1.576 1.573   1.574  
PBEPBEultrafine         1.573                        
PBE1PBE         1.559                        
HSEh1PBE   1.575     1.559   1.564             1.559      
TPSSh         1.605   1.605     1.605       1.605      
wB97X-D     1.605   1.603   1.603   1.603     1.603 1.603 1.603   1.603  
B97D3   1.607     1.605   1.605   1.605   1.605 1.571   1.605   1.570 1.572
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 1.571 1.603 1.603 1.601 1.605 1.569 1.575 1.606 1.577 1.569   1.574 1.581 1.570 1.590 1.606  
MP2=FULL 1.570 1.602     1.567 1.566 1.573 1.573 1.574 1.605     1.580 1.606   1.606  
MP3         1.570   1.604                    
MP3=FULL         1.603   1.604                    
MP4         1.576                        
B2PLYP         1.604   1.576   1.574 1.605       1.605   1.605  
B2PLYP=FULL   1.579     1.568   1.572                    
B2PLYP=FULLultrafine         1.569               1.575 1.570   1.571  
Configuration interaction CID         1.560                        
CISD         1.561                        
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   1.606     1.604     1.576   1.605       1.605   1.605  
Coupled Cluster CCD         1.603                     1.573  
CCSD         1.604         1.605       1.605   1.605  
CCSD=FULL         1.603         1.604       1.604   1.604  
CCSD(T)         1.576                        
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 1.590 1.581 1.581 1.571 1.578 1.578     1.602
density functional B1B95 1.597 1.585              
B3LYP 1.615 1.602 1.606 1.592 1.598 1.598     1.604
PBEPBE                 1.605
Moller Plesset perturbation MP2 1.641 1.605 1.629 1.592 dnf 1.628     1.606
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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