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Geometry Comparison

C5H8 (Bicyclo[2.1.0]pentane)


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

Experimental bond length is 1.565  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.558
PM6 1.562
composite G2 1.558
G3 1.558
G3B3 1.567
G4 1.567
CBS-Q 2.480

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 1.562 1.583 1.583 1.568 1.558 1.558 1.558 1.558 1.559 1.558 1.556 1.558 1.558 1.556 1.560 1.556 1.556
density functional BLYP 1.598 1.603 1.603 1.592 1.579 1.579 1.580 1.578 1.579 1.579     1.578 1.576 1.581    
B1B95 1.569 1.580 1.580 1.567 1.553 1.554 1.555 1.553 1.554 1.554     1.553 1.550 1.553 1.552  
B3LYP 1.583 1.590 1.590 1.578 1.566 1.566 1.567 1.565   1.567 1.564 1.565 1.566 1.563 1.567 1.564  
B3LYPultrafine         1.566   1.567             1.563   1.564  
B3PW91   1.584 1.584 1.572 1.559 1.559 1.560 1.559   1.560     1.559 1.557 1.561    
mPW1PW91   1.582 1.582 1.569 1.557 1.557 1.558 1.556 1.557 1.558     1.556 1.554 1.558    
M06-2X     1.586   1.558                        
PBEPBE   1.593     1.567 1.567 1.569 1.566 1.567 1.568 1.565   1.567 1.565      
PBEPBEultrafine         1.567                        
PBE1PBE         1.556                        
HSEh1PBE   1.581     1.556   1.557             1.554      
TPSSh         1.566   1.566     1.566       1.563      
wB97X-D     1.583   1.561   1.562   1.561     1.560 1.562 1.558   1.558  
B97D3   1.590     1.569   1.570   1.569   1.567 1.568   1.566   1.566  
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   1.599 1.599 1.591 1.562 1.559 1.560 1.565 1.564 1.561   1.562 1.566 1.561 1.571 1.562  
MP2=FULL   1.598 1.598 1.590 1.560 1.557 1.559 1.561         1.565 1.554      
MP3         1.563   1.563                    
MP3=FULL         1.563   1.563                    
B2PLYP         1.563                 1.562      
B2PLYP=FULLultrafine         dnf                        
Configuration interaction CID   1.592     1.556 1.555 1.556                    
CISD   1.593     1.557 1.555                      
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   1.605 1.605 1.595 1.564 1.563 1.564 1.566         1.571        
Coupled Cluster CCD   1.602 1.602 1.593 1.565 1.562 1.563 1.566         1.570        
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 1.579 1.569 1.576 1.566 1.573 1.572     1.556
density functional B1B95 1.580 1.569              
B3LYP 1.593 1.582 1.590 1.578 1.582 1.582     1.564
PBEPBE                 1.566
Moller Plesset perturbation MP2 1.613 1.577 1.609 1.573 1.607 1.607     1.561
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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