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Geometry Comparison

C5H10 (2-Pentene, (Z)-)


distance is atom 8 (C) to atom 14 (C)

Experimental bond length is 1.490  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.479
PM6 1.477
composite G3 1.505
G3B3 1.504
G4 1.504
CBS-Q 1.507

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 1.521 1.511 1.511 1.503 1.503 1.504 1.505 1.504 1.504 1.504 1.502 1.459 1.504 1.502 1.505 1.502 1.502
density functional LSDA 1.510 1.490 1.490 1.486 1.483 1.482 1.484 1.480 1.480 1.480     1.482 1.477 1.483    
BLYP 1.542 1.522 1.522 1.516 1.515 1.512 1.514 1.511 1.512 1.510     1.512 1.508 1.513    
B1B95 1.520 1.504 1.504 1.498 1.495 1.495 1.496 1.494 1.494 1.494     1.494 1.490 1.494 1.489  
B3LYP 1.530 1.511 1.511 1.506 1.504 1.503 1.504 1.502   1.502 1.499 1.460 1.503 1.499   1.498  
B3LYPultrafine         1.504                     1.501  
B3PW91   1.507 1.507 1.501 1.499 1.498 1.499 1.497   1.497     1.497 1.494 1.498    
mPW1PW91   1.505   1.499 1.497 1.496 1.497 1.495 1.495 1.495     1.495   1.496    
M06-2X     1.512   1.461                        
PBEPBE   1.513     1.503 1.503 1.504 1.501 1.502 1.502 1.499   1.502 1.499      
PBEPBEultrafine         1.503                        
PBE1PBE         1.496                        
HSEh1PBE   1.462     1.460   1.460             1.459      
TPSSh         1.506   1.506     1.502       1.501      
wB97X-D     1.506   1.502   1.502   1.499     1.497 1.502 1.496   1.496  
B97D3   1.511     1.506   1.507   1.504   1.501 1.501   1.501   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   1.522 1.522 1.518 1.500 1.499 1.499 1.502 1.503     1.460 1.506 1.497   1.497  
MP2=FULL         1.499 1.497 1.499 1.501           1.490      
MP3         1.505   1.503                    
MP3=FULL         1.503   1.503                    
B2PLYP         1.461                 1.497      
B2PLYP=FULLultrafine         1.501                        
Configuration interaction CID         1.500                        
CISD         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
Quadratic configuration interaction QCISD   1.528                              
Coupled Cluster CCD         1.506                        
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 1.523 1.521 1.517 1.515 1.511 1.511     1.500
density functional B1B95 1.521 1.517              
B3LYP 1.529 1.524 1.522 1.517 1.514 1.514     1.499
PBEPBE                 1.500
Moller Plesset perturbation MP2 1.546 1.523 1.536 1.514 1.533 1.533     1.496
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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