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

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 PM3 1.526
PM6 1.542
composite G2 1.557
G3 1.557
G3B3 1.571
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
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
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  
SVWN   1.569     1.554   1.559                  
BLYP 1.592 1.605 1.605 1.598 1.586 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 1.558 1.560 1.558     1.560 1.556 1.562  
B3LYP 1.574 1.587 1.587 1.582 1.571 1.572 1.577 1.571   1.570 1.572 1.572 1.574 1.571 1.579 1.571
B3LYPultrafine         1.571                 1.571   1.569
B3PW91   1.580 1.580 1.574 1.564 1.565 1.568 1.564   1.564     1.566 1.563 1.570  
mPW1PW91   1.577   1.571 1.561 1.562 1.565 1.561 1.562 1.561     1.563 1.560 1.567  
M06-2X         1.562                      
PBEPBE   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         1.559                      
TPSSh         1.605   1.605             1.605    
Moller Plesset perturbation MP2   1.603 1.603 1.601 1.605 1.569 1.575 1.575 1.576     1.574 1.581 1.606 1.590  
MP2=FULL   1.603     1.605 1.567 1.573 1.573         1.580 1.606    
MP3         1.570   1.604                  
MP3=FULL         1.603   1.604                  
MP4         1.576                      
B2PLYP         1.570                 1.605    
B2PLYP=FULLultrafine         1.569                      
Configuration interaction CID         1.560                      
CISD         1.561                      
Quadratic configuration interaction QCISD   1.606     1.572     1.576                
Coupled Cluster CCD         1.570                      
CCSD(T)         1.576                      

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 1.590 1.581 1.581 1.571 1.578 1.578
density functional B1B95 1.597 1.585        
B3LYP 1.615 1.602 1.606 1.592 1.598 1.598
Moller Plesset perturbation MP2 1.641 1.605 1.629 1.592 1.628 1.628
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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