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

Geometry Comparison

BrF5 (bromine pentafluoride)


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

Experimental bond length is 1.689  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.823
PM3 1.781
PM6 1.757
composite G2 1.683
G3B3 1.752
G4 1.728

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   1.713 1.704 1.784 1.683 1.683 1.680 1.693 1.693 1.650 1.654 1.668 1.702 1.653 1.684  
density functional LSDA 1.931 1.793 1.743 1.856 1.738 1.738 1.743 1.756 1.756 1.698     1.755 1.718 1.748  
SVWN   1.752     1.738   1.744                  
BLYP   1.862 1.797 1.921 1.793 1.793 1.800 1.813 1.813 1.743       1.770 1.802  
B1B95   1.777 1.739 1.849 1.731 1.731 1.732 1.748 1.748 1.693     1.749 1.706 1.737  
B3LYP   1.798 1.758 1.868 1.750 1.750 1.753 1.767 1.767 1.708   1.744 1.767 1.725 1.756  
B3LYPultrafine                               1.730
B3PW91   1.790 1.750 1.858 1.740 1.740 1.742 1.757 1.757 1.700     1.757 1.714 1.745  
mPW1PW91   1.778 1.742 1.848 1.732 1.732 1.733 1.747 1.747 1.693     1.749 1.706 1.737  
M06-2X         1.724                      
PBEPBE   1.839 1.778 1.901 1.773 1.773 1.779 1.792 1.792 1.728     1.790 1.749 1.782  
PBE1PBE         1.732                      
HSEh1PBE         1.738                      
TPSSh         1.751   1.752             1.728    
Moller Plesset perturbation MP2   1.779 1.749 1.881 1.744 1.740 1.742 1.752 1.752 1.696   1.728 1.757 1.707 1.743  
MP2=FULL   1.779 1.748 1.880 1.740 1.735 1.738 1.751 1.751       1.756 1.704    
MP3         1.729   1.732                  
MP3=FULL         1.728   1.731                  
MP4   1.796     1.746                      
B2PLYP         1.745                 1.720    
Configuration interaction CID   1.742 1.725 1.821 1.704                      
CISD   1.743 1.726 1.823 1.704                      
Quadratic configuration interaction QCISD   1.774 1.748 1.865 1.732 1.732 1.734           1.751      
QCISD(T)         1.745                      
Coupled Cluster CCD   1.769 1.744 1.862 1.728 1.728 1.729           1.746      
CCSD         1.731                      
CCSD(T)         1.743                      

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 1.828   1.822   1.802 1.807
density functional B1B95 1.885          
B3LYP 1.904   1.900   1.884 1.887
Moller Plesset perturbation MP2 1.922   1.914   1.903 1.902
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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