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Geometry Comparison

C5H10 (2-Pentene, (E)-)


distance is atom 4 (C) to atom 11 (C)

Experimental bond length is 1.484  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.486
PM6 1.496
composite G3 1.509
G3B3 1.509
G4 1.507
CBS-Q 1.510

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 1.527 1.514 1.514 1.508 1.509 1.508 1.509 1.508 1.508 1.507 1.506 1.484 1.508 1.505 1.509 1.505 1.505
density functional LSDA 1.518 1.496 1.496 1.492 1.487 1.487 1.488 1.484 1.484 1.484     1.487 1.481 1.486    
BLYP 1.551 1.527 1.527 1.522 1.521 1.517 1.519 1.516 1.516 1.515     1.517 1.513 1.517    
B1B95 1.527 1.509 1.509 1.504 1.499 1.500 1.501 1.498 1.498 1.498     1.499 1.494 1.498    
B3LYP 1.539 1.516 1.516 1.512 1.509 1.508 1.509 1.507   1.505 1.504 1.483 1.508 1.503   1.503  
B3LYPultrafine         1.509                     1.505  
B3PW91   1.511 1.511 1.507 1.504 1.503 1.504 1.501   1.501     1.502 1.498 1.503    
mPW1PW91   1.509   1.505 1.501 1.501 1.502 1.499 1.499 1.499     1.500   1.500    
M06-2X     1.515   1.485                        
PBEPBE   1.518     1.509 1.508 1.509 1.506 1.506 1.506 1.504   1.508 1.503      
PBEPBEultrafine         1.509                        
PBE1PBE         1.501                        
HSEh1PBE   1.487     1.483   1.483             1.484      
TPSSh         1.510   1.510     1.506       1.505      
wB97X-D     1.510   1.506   1.507   1.504     1.502 1.507 1.501   1.500  
B97D3   1.516     1.512   1.512   1.509   1.507 1.506   1.506   1.504  
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   1.524 1.524 1.522 1.503 1.503 1.504 1.504 1.506     1.484 1.509        
MP2=FULL         1.502 1.501 1.502 1.504                  
MP3         1.508   1.506                    
MP3=FULL         1.506   1.506                    
B2PLYP         1.484                 1.501      
B2PLYP=FULLultrafine         1.507                        
Configuration interaction CID         1.503                        
CISD         1.504                        
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   1.531                              
Coupled Cluster CCD         1.509                        
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 1.522 1.521 1.518 1.515 1.515     1.506
density functional B1B95 1.524 1.518              
B3LYP 1.532 1.525 1.527 1.521 1.519 1.519     1.505
PBEPBE                 1.506
Moller Plesset perturbation MP2 1.548 1.523 1.540 1.517 1.537 1.536     1.499
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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