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

Geometry Comparison

CH3COCl (Acetyl Chloride)


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

Experimental bond length is 1.506  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.489
PM3 1.492
PM6 1.480
composite G2 1.503
G3 1.503
G3B3 1.504
G4 1.507
CBS-Q 1.505

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 cc-pV(T+d)Z
hartree fock HF 1.537 1.493 1.501 1.490 1.503 1.502 1.502 1.501 1.501 1.502 1.499 1.499 1.499 1.499 1.501 1.499 1.499
density functional LSDA 1.526 1.472 1.481 1.473 1.482 1.480 1.481 1.476 1.476 1.479     1.480 1.474 1.478    
SVWN   1.472     1.481   1.480                    
BLYP 1.565 1.507 1.515 1.505 1.513 1.512 1.512 1.509 1.509 1.510     1.511 1.506 1.510    
B1B95 1.539 1.488 1.497 1.486 1.495 1.495 1.495 1.492 1.492 1.494     1.493 1.489 1.491    
B3LYP 1.551 1.496 1.504 1.494 1.504 1.503 1.503 1.500   1.501 1.497 1.498 1.502 1.497 1.500 1.497 1.497
B3LYPultrafine         1.504   1.503             1.497   1.503  
B3PW91   1.491 1.499 1.489 1.499 1.498 1.498 1.496   1.497     1.496 1.492 1.495    
mPW1PW91   1.488   1.487 1.496 1.495 1.495 1.493 1.493 1.495     1.494 1.490 1.493    
M06-2X         1.501                        
PBEPBE   1.497     1.503 1.502 1.503 1.499 1.499 1.501 1.498   1.502 1.497   1.497  
PBEPBEultrafine         1.504                        
PBE1PBE         1.496                        
HSEh1PBE         1.496                        
TPSSh         1.504   1.503             1.497      
Moller Plesset perturbation MP2   1.506 1.513 1.506 1.499 1.500 1.500 1.501 1.502     1.496 1.506 1.493 1.504   1.496
MP2=FULL   1.506     1.497 1.498 1.498 1.499         1.504 1.486     1.488
MP3         1.503   1.499                    
MP3=FULL         1.498   1.498                    
MP4         1.506                        
B2PLYP         1.502                 1.495      
B2PLYP=FULLultrafine         1.501                        
Configuration interaction CID         1.499                        
CISD         1.499                        
Quadratic configuration interaction QCISD   1.513     1.505     1.507 1.508                
Coupled Cluster CCD         1.504                        

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 1.518 1.521 1.510 1.515 1.501 1.501
density functional B1B95 1.518 1.519        
B3LYP 1.527 1.526 1.517 1.517 1.505 1.506
Moller Plesset perturbation MP2 1.543 1.526 1.531 1.515 1.524 1.524
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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