return to home page

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

Geometry Comparison

CH3COCl (Acetyl Chloride)


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

Experimental bond length is 1.798  Å

Display Options
Switch to bar chart display
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
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
density functional LSDA 1.873 1.937 1.838 1.884 1.807 1.807 1.799 1.815 1.816 1.799     1.809 1.798 1.805    
SVWN   1.937     1.809   1.800                    
BLYP 1.922 2.016 1.917 1.959 1.876 1.877 1.867 1.892 1.893 1.871     1.879 1.871 1.876    
B1B95 1.871 1.946 1.839 1.888 1.805 1.810 1.802 1.818 1.818 1.807     1.815 1.801 1.808    
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    
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         1.807                        
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         1.808                        
TPSSh         1.833   1.830             1.827      
Moller Plesset perturbation MP2   2.019 1.877 1.944 1.818 1.799 1.791 1.808 1.806     1.815 1.818 1.814 1.822   1.797
MP2=FULL   2.019     1.816 1.797 1.790 1.805         1.816 1.808     1.789
MP3         1.790   1.806                    
MP3=FULL         1.805   1.802                    
MP4         1.814                        
B2PLYP         1.821                 1.824      
B2PLYP=FULLultrafine         1.820                        
Configuration interaction CID         1.783                        
CISD         1.785                        
Quadratic configuration interaction QCISD   1.990     1.797     1.804 1.801                
Coupled Cluster CCD         1.791                        

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 1.852 1.791 1.851 1.795 1.859 1.866
density functional B1B95 1.886 1.816        
B3LYP 1.911 1.842 1.909 1.843 1.908 1.912
Moller Plesset perturbation MP2 1.928 1.813 1.932 1.818 1.935 1.950
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.