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

Geometry Comparison

BrF5 (bromine pentafluoride)


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

Experimental bond length is 1.774  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.799
PM3 1.766
PM6 1.754
composite G2 1.738
G3B3 1.797
G4 1.776

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   1.757 1.733 1.816 1.738 1.738 1.745 1.746 1.746 1.700 1.714 1.729 1.747 1.711 1.741  
density functional LSDA 1.915 1.839 1.773 1.887 1.790 1.790 1.808 1.805 1.805 1.751     1.797 1.776 1.802  
SVWN   1.808     1.790   1.801                  
BLYP   1.904 1.826 1.950 1.845 1.845 1.866 1.861 1.861 1.804       1.834 1.859  
B1B95   1.823 1.769 1.878 1.784 1.784 1.798 1.798 1.798 1.746     1.792 1.767 1.793  
B3LYP   1.843 1.788 1.897 1.805 1.805 1.821 1.818 1.818 1.766   1.804 1.811 1.789 1.816  
B3LYPultrafine                               1.788
B3PW91   1.834 1.780 1.888 1.795 1.795 1.808 1.807 1.807 1.756     1.801 1.777 1.803  
mPW1PW91   1.822 1.772 1.877 1.786 1.786 1.799 1.798 1.798 1.748     1.792 1.767 1.794  
M06-2X         1.773                      
PBEPBE   1.883 1.808 1.931 1.826 1.826 1.844 1.841 1.841 1.786     1.832 1.812 1.838  
PBE1PBE         1.784                      
HSEh1PBE         1.789                      
TPSSh         1.800   1.808             1.782    
Moller Plesset perturbation MP2   1.822 1.775 1.905 1.794 1.792 1.812 1.802 1.802 1.748   1.791 1.798 1.762 1.803  
MP2=FULL   1.822 1.775 1.904 1.790 1.788 1.808 1.803 1.803       1.797 1.759    
MP3         1.777   1.781                  
MP3=FULL         1.778   1.787                  
MP4   1.842     1.803                      
B2PLYP         1.797                 1.776    
Configuration interaction CID   1.783 1.751 1.848 1.757                      
CISD   1.785 1.753 1.849 1.757                      
Quadratic configuration interaction QCISD   1.819 1.775 1.898 1.785 1.785 1.801           1.793      
QCISD(T)         1.795                      
Coupled Cluster CCD   1.808 1.768 1.882 1.778 1.778 1.791           1.784      
CCSD         1.782                      
CCSD(T)         1.793                      

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 1.854   1.850   1.837 1.840
density functional B1B95 1.908          
B3LYP 1.927   1.924   1.916 1.915
Moller Plesset perturbation MP2 1.963   1.952   1.939 1.941
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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