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

Geometry Comparison

HF (Hydrogen fluoride)


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

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ cc-pCVQZ
hartree fock HF 0.955 0.938 0.938 0.921 0.911 0.901 0.902 0.897 0.896 0.896 0.897 0.897 0.900 0.901 0.898 0.897 0.900 0.899 0.897 0.901 0.898 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 0.931 0.930 0.932 0.934 0.930 0.930 0.935 0.933 0.931      
SVWN 0.998 0.974 0.974 0.956 0.939 0.932 0.936 0.933 0.928 0.926 0.931 0.930 0.932 0.934 0.931 0.930 0.935 0.933 0.931      
BLYP 1.012 0.984 0.984 0.962 0.945 0.937 0.939 0.937 0.931 0.930 0.933 0.933 0.936 0.939 0.933 0.932 0.937 0.935 0.933      
B1B95 0.990 0.963 0.963 0.945 0.928 0.921 0.924 0.920 0.916 0.915 0.917 0.917 0.920 0.923 0.917 0.916 0.920 0.919 0.917      
B3LYP 0.995 0.969 0.969 0.949 0.934 0.926 0.928 0.925   0.919 0.922 0.922 0.925 0.927 0.923 0.921 0.926 0.924 0.922 0.927 0.923  
B3LYPultrafine 0.995 0.969 0.969 0.949 0.934 0.926 0.928 0.925 0.920 0.920 0.922 0.922 0.925 0.927 0.923 0.922 0.926 0.924 0.922      
B3PW91   0.964 0.964 0.946 0.931 0.922 0.925 0.922   0.917 0.920 0.920 0.922 0.925 0.920 0.919 0.923 0.922 0.920      
mPW1PW91   0.961   0.943 0.929 0.920 0.923 0.919 0.915 0.915 0.917 0.917 0.920 0.922 0.918 0.917 0.921 0.919 0.917      
M06-2X 0.983 0.963 0.963 0.944 0.929 0.921 0.923 0.920 0.916 0.916 0.918 0.918 0.921 0.922 0.918 0.918 0.921 0.920 0.918      
PBEPBE   0.978     0.941 0.933 0.936 0.933 0.928 0.927 0.930 0.930 0.933 0.935 0.930 0.930   0.932 0.931      
PBEPBEultrafine 1.006 0.978 0.978 0.958 0.941 0.933 0.936 0.933 0.928 0.927 0.930 0.930 0.933 0.935 0.930 0.930 0.934 0.932 0.931      
PBE1PBE 0.987 0.962 0.962 0.944 0.929 0.921 0.923 0.920 0.916 0.915 0.918 0.918 0.921 0.923 0.918 0.918 0.921 0.920 0.918      
HSEh1PBE 0.988 0.963 0.963 0.944 0.929 0.921 0.924 0.920 0.916 0.916 0.918 0.918 0.921 0.923 0.918 0.918 0.922 0.920 0.918      
TPSSh         0.934   0.929               0.923              
Moller Plesset perturbation MP2   0.959 0.959 0.947 0.933 0.922 0.927 0.918 0.913   0.918 0.917 0.922 0.920 0.918 0.917 0.925 0.922 0.919 0.920 0.918 0.917
MP2=FULL 0.975 0.959 0.959 0.947 0.933 0.921 0.926 0.917   0.913 0.917 0.916 0.922 0.919 0.917 0.916 0.925 0.920 0.918 0.920 0.918 0.917
MP3 0.986 0.958 0.958 0.944 0.932 0.919 0.922 0.914 0.909 0.911 0.912 0.911 0.917 0.917 0.913 0.911 0.919 0.916 0.912      
MP3=FULL         0.931   0.921                              
MP4 0.991 0.962 0.962 0.948 0.935 0.921 0.926 0.918 0.913 0.914 0.918 0.918 0.922 0.920 0.918 0.917 0.925 0.923 0.919      
MP4=FULL 0.991 0.962 0.962 0.948 0.935 0.920 0.926 0.918 0.912 0.913 0.918 0.916 0.922 0.919 0.917 0.916 0.925 0.921 0.918      
B2PLYP         0.932                   0.919              
Configuration interaction CID 0.994 0.958 0.958 0.944 0.931 0.918 0.921 0.913 0.908 0.909 0.911 0.910 0.916 0.916 0.911 0.910 0.918 0.914 0.911      
CISD 0.995 0.960 0.960 0.945 0.932   0.922 0.914 0.909 0.910 0.912 0.911 0.917 0.917 0.912 0.911 0.919 0.915 0.912      
Quadratic configuration interaction QCISD 0.995 0.962 0.962 0.948 0.935 0.921 0.925 0.917 0.912 0.913 0.915 0.915 0.920 0.919 0.916 0.914 0.923 0.919 0.916      
QCISD(T) 0.994 0.963 0.963 0.949 0.935 0.921 0.925 0.918 0.913 0.914 0.917 0.916 0.921 0.920 0.917 0.916 0.924 0.921 0.918      
QCISD(TQ)   0.964 0.964 0.949 0.935 0.921 0.925 0.918 0.913 0.914 0.917 0.916 0.921 0.920 0.917 0.916 0.924 0.921 0.917      
Coupled Cluster CCD 0.994 0.960 0.960 0.946 0.933 0.920 0.923 0.916 0.911 0.912 0.914 0.913 0.919 0.918 0.914 0.913 0.921 0.917 0.914      
CCSD 0.995 0.962 0.962 0.948 0.934 0.920 0.924 0.917 0.912 0.913 0.915 0.914 0.920 0.919 0.915 0.914 0.922 0.918 0.915      
CCSD=FULL 0.995 0.962 0.962 0.948 0.934 0.920 0.924 0.917 0.911 0.912 0.914 0.913 0.920 0.919 0.914 0.913 0.922 0.917 0.914      
CCSD(T) 0.994 0.963 0.963 0.949 0.935 0.921 0.925 0.918 0.913 0.914 0.917 0.916 0.921 0.920 0.917 0.916 0.924 0.921 0.918 0.920 0.917 0.916
CCSD(T)=FULL 0.994 0.963 0.963 0.949 0.935 0.921 0.925 0.918 0.912 0.913 0.916 0.915 0.921 0.919 0.916 0.915 0.924 0.919 0.917 0.919 0.917 0.916

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 LSDA 0.961 0.944 0.956 0.940 0.957 0.957
SVWN 0.961 0.944 0.956 0.940 0.957 0.957
BLYP 0.962 0.945 0.957 0.941 0.961 0.961
B1B95 0.945 0.929 0.938 0.924 0.943 0.943
B3LYP 0.950 0.935 0.945 0.931 0.949 0.949
B3LYPultrafine 0.950 0.935 0.945 0.931 0.949 0.949
B3PW91 0.946 0.931 0.941 0.927 0.946 0.946
mPW1PW91 0.943 0.929 0.938 0.924 0.943 0.943
M06-2X 0.941 0.926 0.936 0.923 0.943 0.943
PBEPBE 0.957 0.940 0.952 0.936 0.958 0.958
PBEPBEultrafine 0.957 0.940 0.952 0.936 0.958 0.958
PBE1PBE 0.944 0.929 0.939 0.925 0.944 0.944
HSEh1PBE 0.944 0.929 0.939 0.925 0.944 0.944
Moller Plesset perturbation MP2 0.950 0.936 0.945 0.932 0.950 0.950
MP2=FULL 0.950 0.936 0.945 0.932 0.949 0.950
MP3 0.948 0.933 0.942 0.929 0.945 0.945
MP4 0.951 0.936 0.946 0.932 0.950 0.950
MP4=FULL 0.951 0.936 0.946 0.932 0.950 0.950
Configuration interaction CID 0.947 0.932 0.941 0.927 0.945 0.945
CISD 0.948 0.933 0.943 0.928 0.946 0.946
Quadratic configuration interaction QCISD 0.951 0.936 0.946 0.931 0.949 0.949
QCISD(T) 0.951 0.936 0.946 0.932 0.949 0.950
QCISD(TQ) 0.951 0.936 0.946 0.932 0.950 0.950
Coupled Cluster CCD 0.950 0.935 0.944 0.930 0.948 0.948
CCSD 0.951 0.936 0.945 0.931 0.949 0.949
CCSD=FULL 0.951 0.936 0.945 0.931 0.949 0.949
CCSD(T) 0.951 0.936 0.946 0.932 0.949 0.949
CCSD(T)=FULL 0.951 0.936 0.946 0.932 0.949 0.949
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.