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

Geometry Comparison

CH2CHCHO (Acrolein)


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

Experimental bond length is 1.470  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.482
PM6 1.489
composite G2 1.478
G3 1.478
G3B3 1.475
G4 1.479
CBS-Q 1.481

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 1.510 1.474 1.474 1.467 1.478 1.478 1.478 1.480 1.480 1.479 1.477 1.479 1.480 1.477 1.480  
density functional LSDA 1.503 1.461 1.461 1.453 1.458 1.458 1.457 1.456 1.457 1.457     1.460 1.454 1.458  
SVWN   1.461     1.458   1.457                  
BLYP 1.532 1.486 1.486 1.477 1.482 1.482 1.481 1.482 1.483 1.482     1.484 1.478    
B1B95 1.512 1.471 1.471 1.464   1.470 1.470 1.470 1.470 1.470     1.472 1.466 1.469  
B3LYP 1.521   1.476 1.469 1.475 1.475 1.475 1.475 1.476     1.472 1.477 1.471 1.476 1.470
B3LYPultrafine         1.475   1.474             1.471   1.477
B3PW91 1.514 1.474 1.474 1.466 1.473 1.473 1.472 1.472 1.472 1.472     1.474 1.469    
mPW1PW91 1.511 1.472 1.472 1.464 1.471 1.471 1.471 1.471 1.471 1.471     1.473 1.468    
M06-2X         1.478                      
PBEPBE 1.520 1.480 1.480 1.471 1.477 1.477 1.476 1.476 1.476 1.476     1.478 1.473   1.472
PBEPBEultrafine         1.477                      
PBE1PBE         1.471                      
HSEh1PBE         1.470                      
TPSSh         1.456   1.456             1.450    
Moller Plesset perturbation MP2 1.531 1.488 1.488 1.481 1.458 1.472 1.471 1.478 1.479 1.473   1.471 1.483 1.453 1.480  
MP2=FULL 1.531 1.488 1.488 1.480 1.457 1.471 1.470 1.476 1.477 1.468     1.481 1.447    
MP3         1.478   1.461                  
MP3=FULL         1.460   1.460                  
MP4 1.536 1.496     1.479       1.486 1.479            
B2PLYP         1.473                 1.451    
B2PLYP=FULLultrafine         1.473                      
Configuration interaction CID   1.486     1.475         1.474            
CISD   1.486     1.476         1.474            
Quadratic configuration interaction QCISD 1.536 1.495   1.487 1.481 1.480 1.479 1.486 1.487 1.481     1.491 1.478    
QCISD(T)         1.480       1.486              
Coupled Cluster CCD 1.533 1.494   1.488 1.480 1.480 1.479 1.486 1.487 1.481     1.491 1.478    
CCSD         1.480       1.487              
CCSD(T)         1.480       1.486              

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 1.489 1.495 1.485 1.491 1.477 1.477
density functional B1B95 1.490 1.492        
B3LYP 1.493 1.495 1.487 1.489 1.479 1.479
Moller Plesset perturbation MP2 1.511 1.496 1.502 1.487 1.498 1.498
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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