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

Geometry Comparison

BrF (Bromine monofluoride)


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

Experimental bond length is 1.759  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.766
composite G2 1.737
G3B3 1.790
G4 1.767

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   1.775 1.757 1.804 1.737 1.737 1.737 1.752 1.752 1.705 1.721 1.733 1.757 1.716 1.713 1.742 1.716 1.713
density functional LSDA 1.829 1.825 1.781 1.848 1.767 1.767 1.774 1.787 1.787 1.731     1.783 1.755   1.777    
SVWN   1.825     1.767   1.774                      
BLYP   1.875 1.828 1.898 1.815 1.815 1.825 1.839 1.839 1.778     1.832 1.806   1.827    
B1B95 1.823 1.824 1.786 1.848 1.767 1.770 1.775 1.790 1.790 1.737     1.788 1.753   1.775    
B3LYP   1.841 1.802 1.864 1.787 1.787 1.793 1.807 1.807 1.752   1.795 1.804 1.774 1.771 1.796 1.775 1.772
B3LYPultrafine                                 1.774  
B3PW91   1.832 1.793 1.854 1.776 1.776 1.781 1.796 1.796 1.743     1.793 1.762   1.784    
mPW1PW91 1.753 1.824 1.787 1.847 1.770 1.770 1.774 1.789 1.789 1.737     1.787 1.755   1.778    
M06-2X         1.764                          
PBEPBE   1.859 1.812 1.880 1.797 1.797 1.805 1.820 1.820 1.762 1.790   1.815 1.786   1.808 1.787  
PBEPBEultrafine         1.798                          
PBE1PBE         1.769                          
HSEh1PBE         1.772                          
TPSSh         1.785   1.790             1.769        
Moller Plesset perturbation MP2   1.836 1.801 1.873 1.789 1.787 1.796 1.803 1.803 1.746   1.789 1.804 1.758 1.753 1.793 1.758 1.751
MP2=FULL   1.835 1.801 1.872 1.786 1.784 1.793 1.802 1.802 1.735     1.803 1.756 1.752 1.791    
MP3         1.783   1.785                      
MP3=FULL         1.782   1.784                      
MP4   1.851     1.796                 1.769        
B2PLYP         1.785                 1.768        
Configuration interaction CID   1.830 1.793 1.860 1.773     1.786 1.786                  
CISD   1.836 1.797 1.867 1.776     1.789 1.789                  
Quadratic configuration interaction QCISD   1.849 1.810 1.882 1.789 1.789 1.795 1.806 1.806 1.746     1.809 1.756        
QCISD(T)         1.797                          
Coupled Cluster CCD   1.840 1.803 1.870 1.783 1.783 1.787 1.798 1.798 1.741     1.801          
CCSD         1.788                          
CCSD(T)         1.797           1.776   1.818 1.766   1.799 1.765  

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 1.827   1.825   1.830 1.819
density functional B1B95 1.870          
B3LYP 1.885   1.884   1.891 1.879
Moller Plesset perturbation MP2 1.902   1.898   1.905 1.894
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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