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

Geometry Comparison

C5H8 (Ethenylcyclopropane)


distance is atom 1 (C) to atom 2 (C)

Experimental bond length is 1.522  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.496
PM6 1.482
composite G3 1.493
G3B3 1.501
G4 1.500
CBS-Q 1.496

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 1.500 1.509 1.509 1.500 1.493 1.493 1.494 1.495 1.495 1.493 1.492 1.480 1.496 1.492 1.498 1.492
density functional LSDA 1.511 1.504 1.504 1.497 1.487 1.487 1.489 1.484 1.485 1.486     1.490 1.482 1.490  
SVWN   1.459     1.459   1.460                  
BLYP 1.538 1.531 1.531 1.523 1.512 1.512 1.515 1.511 1.511 1.511     1.514 1.508 1.516  
B1B95 1.513 1.511 1.511 1.502 1.491 1.492 1.494 1.491 1.492 1.491     1.494 1.488 1.494  
B3LYP 1.524 1.519 1.519 1.511 1.501 1.501 1.503 1.500   1.500 1.497 1.474 1.503 1.497    
B3LYPultrafine         1.501                     1.497
B3PW91   1.515 1.515 1.506 1.497 1.497 1.498 1.496   1.496     1.498 1.492 1.500  
mPW1PW91   1.513   1.504 1.494 1.494 1.496 1.494 1.494 1.494     1.496   1.498  
M06-2X         1.477                      
PBEPBE   1.524     1.504 1.504 1.506 1.502 1.503 1.503 1.500   1.506 1.500    
PBEPBEultrafine         1.504                      
PBE1PBE         1.473                      
HSEh1PBE         1.473                      
TPSSh         1.481   1.481             1.475    
Moller Plesset perturbation MP2   1.527 1.527 1.522 1.498 1.497 1.500 1.503 1.504     1.470 1.509 1.471    
MP2=FULL         1.496 1.495 1.499 1.502           1.463    
MP3         1.501   1.481                  
MP3=FULL         1.481   1.480                  
B2PLYP         1.477                 1.497    
B2PLYP=FULLultrafine         1.499                      
Configuration interaction CID         1.493                      
CISD         1.494                      
Quadratic configuration interaction QCISD   1.534                            
Coupled Cluster CCD         1.501                      

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 1.524 1.513 1.519 1.505 1.514 1.515
density functional B1B95 1.529 1.517        
B3LYP 1.539 1.525 1.532 1.517 1.526 1.526
Moller Plesset perturbation MP2 1.561 1.529 1.550 1.517 1.551 1.550
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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