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

Geometry Comparison

CH2Br2 (dibromomethane)


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

Experimental bond length is 1.925  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.912
PM6 1.935
composite G2 1.930
G3B3 1.960
G4 1.947

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF   1.977 1.936 1.966 1.930 1.929 1.927 1.929 1.928 1.908 1.925 1.932 1.931 1.926 1.924 1.931 1.926
density functional LSDA 1.922 1.954 1.919 1.954 1.917 1.916 1.915 1.919 1.919 1.892     1.919 1.912   1.920  
SVWN   1.954     1.917   1.914                    
BLYP   2.010 1.974 2.016 1.975 1.974 1.973 1.977 1.977 1.948     1.977 1.971   1.977  
B1B95 1.926 1.969 1.932 1.965 1.925 1.927 1.925 1.929 1.929 1.904     1.929 1.922   1.927  
B3LYP 1.942 1.988 1.951 1.989 1.950 1.949 1.947 1.951 1.951 1.925   1.952 1.951 1.945   1.951 1.946
B3LYPultrafine                           1.946     1.950
B3PW91   1.975 1.939 1.972 1.935 1.934 1.932 1.936 1.936 1.910     1.936 1.930   1.935  
mPW1PW91 1.923 1.970 1.933 1.966 1.929 1.929 1.927 1.930 1.930 1.905     1.930 1.925   1.930  
M06-2X         1.927                        
PBEPBE   1.988 1.951 1.989 1.948 1.947 1.945 1.951 1.950 1.922     1.949 1.944   1.949 1.944
PBEPBEultrafine         1.949                        
PBE1PBE         1.927                        
HSEh1PBE         1.929                        
TPSSh         1.941   1.937             1.936      
Moller Plesset perturbation MP2   1.996 1.951 1.991 1.940 1.938 1.936 1.932 1.930 1.906   1.932 1.934 1.912   1.935  
MP2=FULL   1.996 1.951 1.989 1.935 1.934 1.932 1.929 1.926 1.889     1.932 1.904      
MP3         1.944   1.942                    
MP3=FULL         1.940   1.935                    
MP4   2.009     1.952                        
B2PLYP         1.945                 1.934      
B2PLYP=FULLultrafine         1.944                        
Configuration interaction CID   1.993 1.946 1.986 1.935     1.928 1.926                
CISD   1.996 1.947 1.990 1.936     1.930 1.928                
Quadratic configuration interaction QCISD   2.006 1.958 2.002 1.948 1.945 1.943 1.939 1.937 1.913     1.942        
QCISD(T)         1.952                        
Coupled Cluster CCD   2.001 1.955 1.995 1.944 1.942 1.940 1.936 1.933 1.910     1.939        
CCSD         1.946                        
CCSD(T)         1.951                        

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 1.973   1.970   1.989 1.973
density functional B1B95 1.984          
B3LYP 2.005   2.002   2.011 1.998
Moller Plesset perturbation MP2 2.008   2.005   2.019 2.006
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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