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

Geometry Comparison

DF (Hydrofluoric acid-d)


distance is atom 1 (F) to atom 2 (H)

Experimental bond length is 0.917  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 0.938
PM6 0.966
composite G2 0.911
G3 0.911
G3B3 0.934
G4 0.919
CBS-Q 0.904
molecular mechanics DREIDING 0.931

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 aug-cc-pVQZ
hartree fock HF 0.955 0.937 0.937 0.921 0.911 0.901 0.902 0.897 0.896 0.896 0.897 0.900 0.901 0.898 0.897 0.900 0.899 0.897
density functional LSDA 0.998 0.974 0.974 0.956 0.939 0.932 0.936 0.933 0.928 0.926     0.934 0.930   0.935 0.932  
SVWN   0.974     0.939   0.936                      
BLYP 1.013 0.984 0.984 0.962 0.945 0.937 0.939 0.937 0.931 0.930     0.938 0.933   0.937    
B1B95 0.990 0.963 0.963 0.945 0.930 0.930 0.924 0.920 0.916 0.915     0.923 0.919   0.922 0.920  
B3LYP 0.995 0.969 0.969 0.949 0.934 0.925 0.928 0.925 0.920 0.919 0.922 0.925 0.927 0.922 0.921 0.926 0.924 0.922
B3LYPultrafine         0.934                       0.923  
B3PW91 0.991 0.964 0.964 0.946 0.931 0.922 0.925 0.922 0.918 0.917     0.924 0.920   0.923    
mPW1PW91 0.987 0.961 0.961 0.943 0.929 0.920 0.922 0.919 0.915 0.915     0.922 0.917   0.921 0.919  
M06-2X         0.929                          
PBEPBE 1.006 0.979 0.979 0.958 0.941 0.933 0.936 0.933 0.928 0.927 0.930   0.935 0.930   0.934 0.932  
PBEPBEultrafine         0.941                          
PBE1PBE         0.929                          
HSEh1PBE         0.929                          
TPSSh         0.934   0.929             0.923        
Moller Plesset perturbation MP2 0.975 0.959 0.959 0.947 0.934 0.921 0.927 0.918 0.913 0.914   0.922 0.920 0.918 0.917 0.925 0.922 0.919
MP2=FULL 0.975 0.959 0.959 0.947 0.934 0.921 0.926 0.917 0.912 0.913     0.919 0.917 0.916 0.925 0.920 0.918
MP3         0.932   0.918                      
MP3=FULL         0.931   0.921                      
MP4   0.962     0.935     0.918 0.913         0.918        
B2PLYP         0.932                 0.919        
Configuration interaction CID   0.958 0.958 0.944 0.931     0.913           0.911        
CISD   0.960 0.960 0.945 0.932     0.914           0.912        
Quadratic configuration interaction QCISD   0.962 0.962 0.948 0.934 0.920 0.925 0.917 0.912 0.913     0.919 0.915   0.923 0.919  
QCISD(T)         0.935 0.921 0.925 0.918         0.920 0.917        
Coupled Cluster CCD   0.960 0.960 0.946 0.933 0.919 0.923 0.916 0.911 0.912     0.918 0.914   0.921 0.917  
CCSD           0.920 0.924 0.917                    
CCSD(T)         0.935 0.921 0.925 0.918     0.917   0.920 0.917 0.916 0.924 0.921 0.918
CCSD(T)=FULL         0.935               0.920 0.916 0.915 0.924 0.919 0.917

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 0.921 0.910 0.916 0.906 0.920 0.920
density functional B1B95 0.945 0.929 0.939 0.925 0.944 0.944
B3LYP 0.950 0.935 0.945 0.931 0.949 0.949
Moller Plesset perturbation MP2 0.950 0.936 0.945 0.932 0.949 0.950
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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