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

Geometry Comparison

BrO (Bromine monoxide)


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

Experimental bond length is 1.718  Å

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Calculated bond length in Å
Methods with predefined basis sets
composite G2 1.778
G3 1.778
G3B3 1.762
G4 1.738
CBS-Q 1.775

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.850 2.945 1.857 2.901 1.778 1.778 1.769 1.780 1.780 1.728 1.764 1.795 1.743 1.739 1.774 1.742 1.738
ROHF   2.945 1.857 2.901 1.778 1.778 1.769 1.780 1.780     1.795 1.743 1.739 1.774 1.742 1.738
density functional BLYP 1.871 1.864 1.814 1.892 1.782 1.782 1.775 1.790 1.790 1.735   1.794 1.757        
B1B95 1.837 1.776 1.776 1.849 1.736 1.736 1.728 1.740 1.740 1.694   1.748 1.710   1.733 1.707  
B3LYP 1.851 1.843 1.796 1.869 1.759 1.759 1.750 1.764 1.764 1.714 1.750 1.771 1.732 1.726 1.755 1.729 1.725
B3LYPultrafine         1.759                     1.733  
B3PW91 1.846 1.833 1.784 1.858 1.745 1.745 1.736 1.749 1.749 1.702   1.757 1.719        
mPW1PW91 1.841 1.830 1.781 1.854 1.742 1.742 1.733 1.745 1.745 1.699   1.753 1.715   1.738 1.712  
PBEPBE 1.859 1.847 1.794 1.873 1.760 1.760 1.752 1.766 1.766 1.716   1.771 1.734   1.757 1.732  
PBE1PBE         1.740                        
TPSSh         1.758   1.749           1.734        
Moller Plesset perturbation MP2 1.817 1.802 1.786 1.802 1.753 1.753 1.745 1.748 1.748 1.697 1.737 1.760 1.708   1.746 1.702  
MP2=FULL 1.817 1.802 1.786 1.802 1.750 1.750 1.742 1.748 1.748 1.685   1.758 1.704   1.743 1.694  
ROMP2 1.843 1.824 1.824 1.902 1.771 1.771 1.761 1.765 1.765 1.704   1.780 1.716   1.761    
MP3         1.771   1.769                    
MP3=FULL         1.766   1.758                    
MP4   1.814     1.768       1.763       1.722        
B2PLYP                         1.725        
Configuration interaction CID   1.816 1.800 1.821 1.769     1.764                  
CISD   1.852 1.811 1.876 1.771     1.766                  
Quadratic configuration interaction QCISD   1.886 1.831 1.912 1.781 1.781 1.773 1.777 1.777 1.718   1.790 1.729   1.770 1.725  
QCISD(T)         1.786             1.798 1.733        
Coupled Cluster CCD   1.815 1.800 1.818 1.771 1.771 1.763 1.766 1.766 1.715   1.776 1.727   1.763 1.721  
CCSD         1.777             1.787 1.725        
CCSD(T)         1.782             1.793 1.730 1.720 1.770 1.725 1.715
CCSD(T)=FULL         1.779             1.792 1.726     1.718  

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 8.535   7.831   8.430 6.258
density functional B3LYP 1.876   1.875   1.886 1.872
Moller Plesset perturbation MP2 1.797   1.798   1.807 1.798
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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