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Geometry Comparison

C5H6 (Bicyclo[2.1.0]pent-2-ene)


distance is atom 3 (C) to atom 5 (C)

Experimental bond length is 1.560  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.509
PM6 1.525
composite G2 1.507
G3 2.288
G3B3 1.520
G4 1.516
CBS-Q 2.291

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 1.514 1.528 1.528 1.519 1.505 1.507 1.508 1.508 1.508 1.507 1.505 1.504 1.510 1.505 1.511 1.505 1.505
density functional LSDA 1.533 1.527 1.527 1.521 1.507 1.507 1.508 1.504 1.505 1.506     1.510 1.501 1.510    
BLYP 1.560 1.556 1.556 1.548 1.526 1.534 1.536 1.532 1.533 1.533     1.536 2.307 1.537    
B1B95 1.532 1.533 1.533 1.524 1.509 1.510 1.511 1.509 1.509 1.509     1.511 1.505 1.511 1.505  
B3LYP 1.543 1.541 1.541 1.533 1.520 1.520 1.522 1.519   1.519 1.515 1.512 1.522 1.515   1.515  
B3LYPultrafine         1.520                     1.513  
B3PW91   1.537 1.537 1.529 1.515 1.515 1.516 1.514   1.514     1.517 1.510 1.518    
mPW1PW91   1.534   1.526 1.512 1.512 1.514 1.512 1.512 1.512     1.514   1.515    
M06-2X     1.535   1.509                        
PBEPBE   1.548     1.525 1.525 1.526 1.523 1.523 1.524 1.520   1.526 1.520      
PBEPBEultrafine         1.525                        
PBE1PBE         1.512                        
HSEh1PBE   1.524     1.509   1.509             1.505      
TPSSh         1.515   1.516     1.518       1.511      
wB97X-D     1.531   1.516   1.517   1.515     1.513 1.517 1.511   1.511  
B97D3   1.537     1.522   1.522   1.521   1.518 1.519   1.517   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
Moller Plesset perturbation MP2   1.548 1.548 1.543 1.514 1.514 1.512 1.518 1.520     1.510 1.526 1.510   1.514  
MP2=FULL   1.548 1.548 1.542 1.513 1.512 1.515 1.518         1.525 1.504      
MP3         1.515   1.512                    
MP3=FULL         1.511   1.512                    
MP4       1.543                          
B2PLYP         1.513                 1.515      
B2PLYP=FULLultrafine         1.513                        
Configuration interaction CID         1.507                        
CISD         2.290                        
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   1.552 1.552 1.545 1.516 1.516 1.518 1.521         1.527        
Coupled Cluster CCD   1.549 1.549 1.543 1.516 1.514 1.516 1.520         1.526        
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 1.540 1.524 1.536 1.518 1.531 1.531     1.506
density functional B1B95 1.549 1.531              
B3LYP 1.561 1.542 1.555 1.535 1.548 1.548     1.515
PBEPBE                 1.519
Moller Plesset perturbation MP2 1.578 1.541 1.568 1.532 1.568 1.568     1.513
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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