return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles

Geometry Comparison

BrF3 (Bromine trifluoride)


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

Experimental bond length is 1.721  Å

Display Options
Switch to bar chart display
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 daug-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 1.668
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    
BLYP   1.895 1.826 1.923 1.790 1.810 1.816 1.833 1.833 1.765     1.830 1.790 1.816    
B1B95 1.909   1.764 1.845 1.743 1.748 1.750 1.765 1.765 1.711     1.766 1.721 1.747 1.721  
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     1.751   1.733           1.715            
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   1.812     1.749   1.752             1.727      
TPSSh         1.766   1.768     1.728       1.743      
wB97X-D     1.771   1.750   1.753   1.761     1.744 1.753 1.726   1.725  
B97D3   1.800     1.780   1.778   1.786   1.759 1.792   1.758   1.764 1.765
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   1.811 1.772 1.862 1.758 1.756 1.762 1.764 1.769 1.713   1.750 1.774 1.722 1.758 1.722  
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               1.780 1.735   1.733  
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                
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 daug-cc-pVTZ
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 1.749 1.746 1.749 1.757 1.757 1.702              
CCSD         1.750                        
CCSD(T)         1.763                        
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 daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.802   1.799   1.795 1.791     1.664
density functional B1B95 1.870                
B3LYP 1.888   1.885   1.884 1.879     1.743
PBEPBE                 1.761
Moller Plesset perturbation MP2 1.895   1.889   1.888 1.880     1.722
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.