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

Geometry Comparison

BrF3 (Bromine trifluoride)


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

Experimental bond length is 1.721  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.766
composite G2 1.697
G3B3 1.854
G4 1.742

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   1.738 1.721 1.776 1.697 1.697 1.696 1.707 1.707 1.663 1.671 1.684 1.715 1.670 1.698 1.669
density functional LSDA 1.920 1.832 1.772 1.862 1.756 1.756 1.762 1.775 1.775 1.716     1.775 1.736 1.763  
SVWN   1.832     1.756   1.762                  
BLYP   1.895 1.826 1.923 1.810 1.810 1.816 1.833 1.833 1.765     1.830 1.790 1.816  
B1B95 1.909 1.810 1.764 1.845 1.743 1.748 1.750 1.765 1.765 1.711     1.766 1.721 1.747  
B3LYP 1.924 1.830 1.783 1.863 1.767 1.767 1.770 1.784 1.784 1.727   1.768 1.784 1.745 1.771 1.744
B3LYPultrafine                           1.745   1.743
B3PW91   1.820 1.774 1.853 1.756 1.756 1.758 1.774 1.774 1.718     1.774 1.734 1.759  
mPW1PW91 1.795 1.809 1.765 1.843 1.748 1.748 1.750 1.764 1.764 1.710     1.765 1.725 1.751  
M06-2X         1.733                      
PBEPBE   1.873 1.807 1.902 1.791 1.791 1.796 1.812 1.812 1.749 1.772   1.810 1.769 1.796 1.769
PBEPBEultrafine         1.791                      
PBE1PBE         1.747                      
HSEh1PBE         1.749                      
TPSSh         1.766   1.768             1.743    
Moller Plesset perturbation MP2   1.811 1.772 1.862 1.758 1.756 1.762 1.769 1.769 1.713   1.750 1.774 1.722 1.758  
MP2=FULL   1.811 1.772 1.860 1.755 1.753 1.759 1.769 1.769 1.703     1.773 1.720 1.756  
MP3         1.747   1.749                  
MP3=FULL         1.746   1.749                  
MP4   1.835     1.767                 1.733    
B2PLYP         1.761                 1.735    
B2PLYP=FULLultrafine         1.760                      
Configuration interaction CID   1.780 1.751 1.822 1.725     1.732 1.732              
CISD   1.783 1.753 1.825 1.727     1.734 1.734              
Quadratic configuration interaction QCISD   1.817 1.776 1.864 1.753 1.753 1.758 1.766 1.766 1.708            
QCISD(T)         1.764                      
Coupled Cluster CCD   1.808 1.769 1.853 1.746 1.746 1.749 1.757 1.757 1.702            
CCSD         1.750                      
CCSD(T)         1.763                      

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 1.802   1.799   1.795 1.791
density functional B1B95 1.870          
B3LYP 1.888   1.885   1.884 1.879
Moller Plesset perturbation MP2 1.895   1.889   1.888 1.880
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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