return to home page

IV.D.1. (XII.C.1.)

Geometry Comparison

C5H10 (2-Pentene, (E)-)


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

Experimental bond length is 1.484  Å

Display Options
Switch to bar chart display
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
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
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  
SVWN   1.481     1.487   1.478                  
BLYP 1.551 1.527 1.527 1.522 1.518 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    
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         1.485                      
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         1.483                      
TPSSh         1.510   1.510             1.505    
Moller Plesset perturbation MP2   1.524 1.524 1.522 1.504 1.503 1.504 1.506 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                      
Quadratic configuration interaction QCISD   1.531                            
Coupled Cluster CCD         1.509                      

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.525 1.522 1.521 1.518 1.515 1.515
density functional B1B95 1.524 1.518        
B3LYP 1.532 1.525 1.527 1.521 1.519 1.519
Moller Plesset perturbation MP2 1.548 1.523 1.540 1.517 1.537 1.536
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.