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Geometry Comparison

C5H8 (Cyclobutane, methylene-)


distance is atom 1 (C) to atom 3 (C)

Experimental bond length is 1.524  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.508
PM6 1.514
composite G3 1.084
G3B3 1.524
G4 1.524
CBS-Q 1.087

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 1.532 1.535 1.535 1.524 1.519 1.519 1.519 1.520 1.519 1.519 1.517 1.518 1.520 1.517 1.521 1.517 1.517
density functional LSDA 1.532 1.525 1.525 1.516 1.506 1.505 1.506 1.504 1.503 1.504     1.506 1.501 1.506    
BLYP 1.562 1.555 1.555 1.545 1.537 1.535 1.536 1.535 1.534 1.534     1.535 1.531 1.535    
B1B95 1.537 1.533 1.533 1.523 1.512 1.513 1.514 1.512 1.512 1.512     1.513 1.509 1.512 1.511  
B3LYP 1.549 1.542 1.542 1.533 1.524 1.524 1.524 1.524   1.523 1.519 1.521 1.525 1.520 1.524 1.521  
B3LYPultrafine         1.524                     1.521  
B3PW91   1.537 1.537 1.527 1.518 1.518 1.519 1.518   1.518     1.519 1.515 1.519    
mPW1PW91   1.535 1.535 1.525 1.516 1.516 1.516 1.515 1.515 1.515     1.516 1.512 1.516    
M06-2X     1.539   1.518                        
PBEPBE   1.546     1.525 1.524 1.525 1.524 1.524 1.523 1.521   1.525 1.520      
PBEPBEultrafine         1.525                        
PBE1PBE         1.516                        
HSEh1PBE   1.534     1.516   1.515             1.512      
TPSSh         1.525   1.525     1.524       1.521      
wB97X-D     1.535   1.521   1.520   1.519     1.518 1.520 1.516   1.516  
B97D3   1.543     1.528   1.528   1.526   1.524 1.523   1.523   1.521  
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   1.550 1.550 1.543 1.521 1.517 1.521 1.523 1.520 1.517   1.517 1.526 1.518 1.527 1.519  
MP2=FULL   1.550 1.550 1.543 1.519 1.515 1.516 1.519         1.524 1.511      
MP3         1.523   1.523                    
MP3=FULL         1.523   1.522                    
B2PLYP         1.521                 1.520      
B2PLYP=FULLultrafine         1.521                        
Configuration interaction CID   1.545     1.516                        
CISD   1.545     1.517                        
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   1.556 1.556 1.547 1.524 1.523 1.524 1.527         1.532        
Coupled Cluster CCD   1.554 1.554 1.546 1.525 1.522 1.523 1.526         1.531        
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 1.532 1.535 1.529 1.530 1.529     1.517
density functional B1B95 1.540 1.530              
B3LYP 1.551 1.541 1.546 1.537 1.537 1.537     1.521
PBEPBE                 1.523
Moller Plesset perturbation MP2 1.569 1.536 1.560 1.530 1.556 1.556     1.518
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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