return to home page

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

Geometry Comparison

C5H10 (2-Pentene, (Z)-)


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

Experimental bond length is 1.490  Å

Display Options
Switch to bar chart display
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
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
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  
SVWN   1.460     1.483   1.458                  
BLYP 1.542 1.522 1.522 1.516 1.513 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  
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    
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         1.461                      
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         1.460                      
TPSSh         1.506   1.506             1.501    
Moller Plesset perturbation MP2   1.522 1.522 1.518 1.501 1.499 1.499 1.502 1.503     1.460 1.506 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                      
Quadratic configuration interaction QCISD   1.528                            
Coupled Cluster CCD         3.209                      

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 1.523 1.521 1.517 1.515 1.511 1.511
density functional B1B95 1.521 1.517        
B3LYP 1.529 1.524 1.522 1.517 1.514 1.514
Moller Plesset perturbation MP2 1.546 1.523 1.536 1.514 1.533 1.533
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.