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Geometry Comparison

CH3COCl (Acetyl Chloride)


distance is atom 1 (C) to atom 4 (Cl)

Experimental bond length is 1.798  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.744
PM3 1.780
PM6 1.796
composite G2 1.784
G3 1.784
G3B3 1.835
G4 1.813
CBS-Q 1.792

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 daug-cc-pVTZ
hartree fock HF 1.831 1.931 1.803 1.861 1.784 1.784 1.781 1.796 1.796 1.790 1.779 1.801 1.798 1.789 1.797 1.789 1.784 1.790
density functional BLYP 1.922 2.016 1.917 1.959 1.861 1.877 1.867 1.892 1.893 1.871     1.879 1.871 1.876      
B1B95 1.871   1.839 1.888 1.805 1.810 1.802 1.818 1.818 1.807     1.815 1.801 1.808 1.809    
B3LYP 1.889 1.976 1.869 1.916 1.835 1.835 1.828 1.847   1.833 1.821 1.844 1.840 1.830 1.839 1.830 1.826  
B3LYPultrafine         1.835   1.828             1.831   1.811    
B3PW91   1.954 1.847 1.895 1.817 1.817 1.810 1.824   1.814     1.824 1.813 1.820 1.818    
mPW1PW91   1.943   1.885 1.808 1.808 1.801 1.817 1.817 1.806     1.814 1.805 1.812      
M06-2X     1.826   1.807         1.811 1.794     1.809   1.808    
PBEPBE   1.980     1.842 1.843 1.833 1.852 1.852 1.837 1.825   1.846 1.835   1.836    
PBEPBEultrafine         1.842                          
PBE1PBE         1.806                          
HSEh1PBE   1.944     1.808   1.801             1.804        
TPSSh         1.833   1.830     1.828       1.827        
wB97X-D     1.834   1.818   1.815   1.820     1.821 1.815 1.814   1.814    
B97D3   1.911     1.846   1.842   1.847   1.833 1.862   1.839   1.846   1.846
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   2.019 1.877 1.944 1.818 1.799 1.791 1.818 1.806 1.815   1.815 1.818 1.814 1.822 1.814 1.797  
MP2=FULL   2.019     1.816 1.797 1.790 1.805   1.808     1.816 1.808   1.807 1.789  
MP3         1.790   1.806                      
MP3=FULL         1.805   1.802                      
MP4         1.814                          
B2PLYP         1.828         1.825       1.824   1.824    
B2PLYP=FULLultrafine         1.820               1.831 1.818   1.817    
Configuration interaction CID         1.783                          
CISD         1.785                          
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.990     1.815     1.804 1.801 1.812       1.811   1.811    
Coupled Cluster CCD         1.808                          
CCSD         1.812         1.809       1.808   1.808    
CCSD=FULL         1.810         1.802       1.802   1.800    
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 daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.852 1.791 1.851 1.795 1.859 1.866     1.790
density functional B1B95 1.886 1.816              
B3LYP 1.911 1.842 1.909 1.843 1.908 1.912     1.825
PBEPBE                 1.830
Moller Plesset perturbation MP2 1.928 1.813 1.932 1.818 1.935 1.950     1.810
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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