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

Geometry Comparison

C5H8 (Ethenylcyclopropane)


distance is atom 3 (C) to atom 4 (C)

Experimental bond length is 1.475  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.474
PM6 3.770
composite G3 1.483
G3B3 1.478
G4 1.477
CBS-Q 1.485

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 1.505 1.477 1.477 1.479 1.483 1.483 1.483 1.482 1.482 1.481 1.479 3.750 1.483 1.479 1.483 1.479
density functional LSDA 1.489 1.459 1.459 1.461 1.459 1.459 1.459 1.455 1.456 1.455     1.460 1.452 1.459  
SVWN   3.753     3.753   3.756                  
BLYP 1.518 1.485 1.485 1.487 1.485 1.484 1.485 1.482 1.483 1.480     1.485 1.479 1.484  
B1B95 1.500 1.471 1.471 1.473 1.471 1.472 1.472 1.469 1.469 1.469     1.471 1.465 1.470  
B3LYP 1.510 1.477 1.477 1.479 1.478 1.478 1.479 1.476   1.474 1.472 3.774 1.479 1.472    
B3LYPultrafine         1.478                     1.475
B3PW91   1.473 1.473 1.476 1.475 1.475 1.475 1.472   1.472     1.475 1.469 1.474  
mPW1PW91   1.472   1.474 1.473 1.473 1.473 1.470 1.471 1.470     1.473   1.472  
M06-2X         3.764                      
PBEPBE   1.478     1.478 1.477 1.478 1.475 1.475 1.474 1.472   1.478 1.472    
PBEPBEultrafine         1.478                      
PBE1PBE         3.770                      
HSEh1PBE         3.770                      
TPSSh         3.788   3.790             3.770    
Moller Plesset perturbation MP2   1.485 1.485 1.490 1.475 1.474 1.476 1.476 1.476     3.758 1.480 3.759    
MP2=FULL         1.473 1.472 1.472 1.474           3.743    
MP3         1.482   3.773                  
MP3=FULL         3.771   3.773                  
B2PLYP         3.779                 1.471    
B2PLYP=FULLultrafine         1.479                      
Configuration interaction CID         1.478                      
CISD         1.478                      
Quadratic configuration interaction QCISD   1.493                            
Coupled Cluster CCD         1.483                      

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 1.496 1.496 1.493 1.492 1.486 1.485
density functional B1B95 1.494 1.489        
B3LYP 1.499 1.494 1.495 1.489 1.486 1.486
Moller Plesset perturbation MP2 1.515 1.493 1.507 1.485 1.503 1.503
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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