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

Geometry Comparison

C4H6 (Bicyclo[1.1.0]butane)


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

Experimental bond length is 1.497  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.482
PM6 1.505
composite G2 1.468
G3 1.467
G3B3 1.482
G4 1.479
CBS-Q 1.472

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 1.467 1.484 1.484 1.484 1.467 1.466 1.468 1.474 1.470 1.464 1.465 1.466 1.474 1.465 1.476 1.465
density functional LSDA 1.502 1.498 1.498 1.497 1.482 1.480 1.482 1.483 1.477 1.475     1.486 1.471 1.486  
SVWN   1.498     1.483   1.482                  
BLYP 1.530 1.529 1.529 1.529 1.514 1.512 1.515 1.517 1.510 1.506     1.518 1.504 1.519  
B1B95             1.483                  
B3LYP 1.508 1.508 1.508 1.510 1.494 1.492 1.496 1.497   1.487 1.485 1.487 1.498 1.485 1.499 1.486
B3LYPultrafine                           1.485   1.477
B3PW91   1.505 1.505 1.504 1.488 1.487 1.489 1.492   1.483     1.493 1.481 1.494  
mPW1PW91   1.501   1.501 1.486 1.483 1.485 1.489 1.483 1.480     1.489 1.478 1.491  
M06-2X         1.479                      
PBEPBE   1.519     1.504 1.501 1.504 1.506 1.500 1.497 1.492   1.506 1.494   1.495
PBEPBEultrafine         1.503                      
PBE1PBE         1.485                      
HSEh1PBE         1.484                      
TPSSh         1.483   1.483             1.478    
Moller Plesset perturbation MP2   1.531 1.531 1.540 1.484 1.499 1.505 1.514 1.510 1.495   1.503 1.521 1.483 1.525  
MP2=FULL   1.531     1.482 1.495 1.501 1.509         1.518 1.477    
MP3         1.492   1.482                  
MP3=FULL         1.479   1.481                  
MP4         1.505                      
B2PLYP         1.496                 1.479    
B2PLYP=FULLultrafine         1.494                      
Configuration interaction CID         1.477                      
CISD         1.478                      
Quadratic configuration interaction QCISD   1.528     1.494     1.504 1.501              
Coupled Cluster CCD         1.490                      

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 1.511 1.493 1.507 1.483 1.497 1.497
density functional B1B95 1.527 1.510        
B3LYP 1.546 1.527 1.542 1.516 1.526 1.527
Moller Plesset perturbation MP2 1.592 1.542 1.586 1.527 1.571 1.571
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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