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

Geometry Comparison

C4H6 (Methylenecyclopropane)


distance is atom 2 (C) to atom 5 (C)

Experimental bond length is 1.457  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.463
PM6 1.479
composite G2 1.462
G3 1.462
G3B3 1.470
G4 1.466
CBS-Q 1.465

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 1.474 1.472 1.472 1.469 1.462 1.462 1.462 1.463 1.462 1.461 1.459 1.459 1.465 1.459 1.466 1.459
density functional LSDA 1.485 1.469 1.469 1.468 1.459 1.458 1.459 1.455 1.454 1.454     1.460 1.451 1.459  
SVWN   1.469     1.459   1.458                  
BLYP 1.509 1.492 1.492 1.490 1.481 1.480 1.480 1.478 1.477 1.476     1.482 1.473 1.481  
B1B95 1.487 1.475 1.475 1.472 1.462 1.462 1.463 1.461 1.460 1.460     1.464 1.456 1.463  
B3LYP 1.496 1.481 1.481 1.479 1.470 1.469 1.470 1.468   1.466 1.463 1.464 1.471 1.463 1.471 1.463
B3LYPultrafine         1.470   1.470             1.463   1.463
B3PW91   1.478 1.478 1.476 1.467 1.466 1.466 1.465   1.463     1.468 1.460 1.467  
mPW1PW91   1.476   1.473 1.464 1.464 1.464 1.463 1.462 1.462     1.465 1.458 1.466  
M06-2X         1.466                      
PBEPBE   1.486     1.474 1.473 1.474 1.471 1.471 1.470 1.467   1.475 1.467   1.467
PBEPBEultrafine         1.474                      
PBE1PBE         1.464                      
HSEh1PBE         1.464                      
TPSSh         1.414   1.414             1.412    
Moller Plesset perturbation MP2   1.489 1.489 1.489 1.413 1.465 1.467 1.470 1.470     1.462 1.477 1.412 1.478  
MP2=FULL   1.488     1.413 1.464 1.465 1.468         1.476 1.411    
MP3         1.469   1.414                  
MP3=FULL         1.413   1.414                  
MP4         1.473                      
B2PLYP         1.468                 1.412    
B2PLYP=FULLultrafine         1.468                      
Configuration interaction CID         1.464                      
CISD         1.464                      
Quadratic configuration interaction QCISD   1.496     1.471     1.475 1.475              
Coupled Cluster CCD         1.470                      

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 1.491 1.481 1.485 1.473 1.479 1.479
density functional B1B95 1.499 1.487        
B3LYP 1.506 1.492 1.499 1.483 1.491 1.491
Moller Plesset perturbation MP2 1.521 1.492 1.511 1.481 1.507 1.507
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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