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Geometry Comparison

C5H8 (Bicyclo[2.1.0]pentane)


distance is atom 1 (C) to atom 5 (C)

Experimental bond length is 1.536  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.504
PM6 1.522
composite G2 1.493
G3 1.493
G3B3 1.504
G4 1.502
CBS-Q 2.170

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 1.503 1.511 1.511 1.505 1.493 1.493 1.495 1.495 1.495 1.493 1.492 1.492 1.496 1.491 1.498 1.491 1.491
density functional BLYP 1.544 1.536 1.536 1.530 1.513 1.516 1.518 1.514 1.515 1.515     1.518 1.511 1.519    
B1B95 1.517 1.515 1.515 1.508 1.494 1.495 1.496 1.494 1.494 1.494     1.496 1.490 1.496 1.490  
B3LYP 1.529 1.522 1.522 1.517 1.504 1.504 1.506 1.503   1.503 1.499 1.501 1.506 1.499 1.507 1.498  
B3LYPultrafine         1.504   1.506             1.499   1.498  
B3PW91   1.519 1.519 1.512 1.500 1.500 1.501 1.498   1.499     1.502 1.495 1.502    
mPW1PW91   1.516 1.516 1.510 1.497 1.497 1.498 1.496 1.497 1.496     1.499 1.493 1.500    
M06-2X     1.519   1.497                        
PBEPBE   1.528     1.508 1.508 1.510 1.506 1.507 1.507 1.503   1.509 1.504      
PBEPBEultrafine         1.508                        
PBE1PBE         1.497                        
HSEh1PBE   1.515     1.497   1.498             1.493      
TPSSh         1.502   1.503     1.501       1.498      
wB97X-D     1.513   1.499   1.500   1.498     1.496 1.500 1.495   1.495  
B97D3   1.517     1.504   1.505   1.503   1.500 1.502   1.499   1.500  
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   1.530 1.530 1.526 1.498 1.498 1.501 1.502 1.504 1.500   1.499 1.510 1.497 1.513 1.497  
MP2=FULL   1.529 1.529 1.526 1.497 1.496 1.499 1.502         1.508 1.492      
MP3         1.502   1.500                    
MP3=FULL         1.499   1.500                    
B2PLYP         1.502                 1.498      
B2PLYP=FULLultrafine         dnf                        
Configuration interaction CID   1.522     1.494 1.493 1.494                    
CISD   1.523     1.494 1.493                      
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   1.535 1.535 1.530 1.503 1.502 1.504 1.507         1.513        
Coupled Cluster CCD   1.533 1.533 1.528 1.501 1.500 1.503 1.506         1.512        
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 1.525 1.510 1.521 1.504 1.517 1.517     1.491
density functional B1B95 1.532 1.516              
B3LYP 1.542 1.525 1.536 1.518 1.530 1.530     1.498
PBEPBE                 1.502
Moller Plesset perturbation MP2 1.560 1.525 1.550 1.515 1.550 1.550     1.497
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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