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

Geometry Comparison

BrF3 (Bromine trifluoride)


distance is atom 1 (Br) to atom 3 (F)

Experimental bond length is 1.810  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.766
composite G2 1.786
G3B3 1.855
G4 1.816

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
hartree fock HF   1.807 1.779 1.854 1.786 1.786 1.794 1.796 1.796 1.753 1.771 1.787 1.795 1.766 1.793 1.769
density functional LSDA 1.917 1.881 1.809 1.912 1.821 1.821 1.836 1.835 1.835 1.783     1.828 1.809 1.834  
SVWN   1.881     1.821   1.836                  
BLYP   1.941 1.861 1.973 1.875 1.875 1.893 1.892 1.892 1.835     1.882 1.867 1.890  
B1B95 1.911 1.867 1.807 1.907 1.817 1.821 1.834 1.834 1.834 1.785     1.828 1.803 1.828  
B3LYP 1.925 1.888 1.825 1.926 1.839 1.839 1.855 1.853 1.853 1.803   1.855 1.846 1.828 1.852 1.833
B3LYPultrafine                           1.828   1.832
B3PW91   1.878 1.817 1.915 1.829 1.829 1.842 1.842 1.842 1.793     1.836 1.815 1.840  
mPW1PW91 1.821 1.867 1.809 1.906 1.822 1.822 1.834 1.834 1.834 1.786     1.828 1.807 1.832  
M06-2X         1.810                      
PBEPBE   1.920 1.843 1.953 1.856 1.856 1.871 1.871 1.871 1.818 1.852   1.863 1.844 1.869 1.850
PBEPBEultrafine         1.856                      
PBE1PBE         1.820                      
HSEh1PBE         1.824                      
TPSSh         1.840   1.850             1.823    
Moller Plesset perturbation MP2   1.871 1.817 1.928 1.834 1.829 1.849 1.841 1.841 1.789   1.844 1.836 1.805 1.842  
MP2=FULL   1.871 1.816 1.927 1.830 1.826 1.845 1.841 1.841 1.779     1.835 1.802 1.840  
MP3         1.819   1.824                  
MP3=FULL         1.821   1.831                  
MP4   1.890     1.840                 1.816    
B2PLYP         1.835                 1.819    
B2PLYP=FULLultrafine         1.834                      
Configuration interaction CID   1.841 1.799 1.889 1.805     1.812 1.812              
CISD   1.844 1.801 1.892 1.806     1.813 1.813              
Quadratic configuration interaction QCISD   1.874 1.820 1.926 1.828 1.828 1.843 1.839 1.839 1.784            
QCISD(T)         1.835                      
Coupled Cluster CCD   1.860 1.812 1.910 1.820 1.820 1.833 1.829 1.829 1.777            
CCSD         1.824                      
CCSD(T)         1.834                      

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 1.887   1.884   1.884 1.877
density functional B1B95 1.930          
B3LYP 1.949   1.946   1.950 1.939
Moller Plesset perturbation MP2 1.970   1.962   1.964 1.956
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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