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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
semi-empirical AM1 1.821
PM3 1.775
PM6 1.790
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.850 2.945 1.858 2.902 1.778 1.778 1.769 1.780 1.780 1.727 1.741 1.764 1.795 1.743 1.739 1.774 1.742 1.738 1.772 1.741
ROHF   1.838 1.812 1.864 1.772 1.772 1.766 1.772 1.772   1.743 1.761 1.783 1.744 1.741 1.770 1.743 1.740 1.769 1.743
density functional LSDA 1.835   1.759 1.837 1.727 1.727 1.721 1.729 1.729 1.687   1.718 1.738 1.703   1.727 1.701      
BLYP 1.868 1.862 1.812 1.889 1.782 1.782 1.775 1.790 1.790 1.736 1.753 1.776 1.794 1.757   1.779 1.754   1.779 1.754
B1B95 1.835 1.776 1.776 1.847 1.737 1.737 1.728 1.741 1.741 1.695 1.707 1.728 1.748 1.710   1.734 1.708   1.733 1.707
B3LYP 1.848 1.841 1.795 1.867 1.759 1.759 1.751 1.764 1.764 1.714 1.728 1.750 1.771 1.732 1.727 1.756 1.729 1.726 1.755 1.729
B3LYPultrafine   1.841     1.759 1.759 1.751 1.764   1.714 1.728 1.750 1.771 1.732   1.756 1.729   1.755 1.729
B3PW91 1.843 1.832 1.784 1.856 1.746 1.746 1.737 1.750 1.750 1.703 1.715 1.736 1.757 1.719   1.743 1.716   1.742 1.716
mPW1PW91 1.839 1.829 1.781 1.852 1.742 1.742 1.733 1.746 1.746 1.699 1.711 1.733 1.754 1.714   1.739 1.712   1.738 1.712
M06-2X 1.826 1.831 1.782 1.849 1.739 1.739 1.730 1.745 1.745 1.699 1.711 1.731 1.753 1.713   1.737 1.711   1.736 1.711
PBEPBE 1.856 1.845 1.793 1.870 1.760 1.760 1.753 1.766 1.766 1.716 1.732 1.753 1.771 1.735   1.758 1.732   1.757 1.732
PBEPBEultrafine   1.845     1.760 1.760 1.753 1.766   1.716 1.732 1.753 1.771 1.735   1.758 1.732   1.757 1.732
PBE1PBE 1.837 1.780 1.780 1.851 1.740 1.740 1.732 1.744 1.744 1.698 1.709 1.731 1.752 1.713   1.737 1.710   1.736 1.710
HSEh1PBE 1.839 1.831 1.783 1.855 1.743 1.743 1.734 1.748 1.748 1.700 1.712 1.734 1.755 1.716   1.740 1.713   1.739 1.713
TPSSh 1.851 1.843 1.794 1.865 1.757 1.757 1.748 1.761 1.761 1.712 1.726 1.748 1.768 1.730 1.725 1.753 1.727 1.724 1.752 1.727
wB97X-D 1.837 1.825 1.777 1.847 1.735 1.735 1.726 1.739 1.739 1.692 1.704 1.726 1.747 1.708 1.704 1.732 1.706 1.703 1.731 1.705
B97D3 1.863 1.847 1.795 1.875 1.763 1.763 1.756 1.768 1.768 1.717 1.733 1.754 1.774 1.736 1.731 1.760 1.733 1.730 1.759 1.733
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.817 1.802 1.786 1.803 1.753 1.753 1.745 1.748 1.748 1.697 1.706 1.737 1.760 1.708 1.698 1.746 1.702 1.693 1.744 1.701
MP2=FULL 1.817 1.802 1.786 1.802 1.750 1.750 1.742 1.748 1.748 1.685 1.701 1.737 1.758 1.704 1.696 1.743 1.694 1.688 1.741 1.689
ROMP2 1.844 1.824 1.824 1.901 1.771 1.771 1.762 1.766 1.766 1.704 1.715 1.751 1.780 1.716   1.762     1.759 1.710
MP3         1.771   1.769         1.755 1.776 1.728            
MP3=FULL         1.766   1.758         1.755 1.775 1.725            
MP4   1.814     1.768       1.763     1.751 1.774 1.722   1.759 1.716      
MP4=FULL   1.814     1.765       1.762       1.773 1.718   1.757 1.708      
B2PLYP 1.844 1.844 1.798 1.866 1.754 1.754 1.744 1.756 1.756 1.704 1.715 1.742 1.766 1.720   1.748 1.715   1.747 1.714
B2PLYP=FULL 1.844 1.844 1.798 1.865 1.753 1.753 1.743 1.756 1.756 1.701 1.714 1.742 1.766 1.718   1.747 1.713   1.746 1.711
B2PLYP=FULLultrafine 1.844 1.844 1.798 1.865 1.753 1.753 1.743 1.756 1.756 1.701 1.714 1.742 1.766 1.718   1.747 1.713   1.746 1.711
Configuration interaction CID   1.816 1.800 1.821 1.769     1.764     1.722   1.775 1.723         1.759 1.717
CISD   1.852 1.811 1.876 1.771     1.766     1.719   1.779 1.721         1.758 1.715
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.886 1.831 1.912 1.781 1.781 1.773 1.777 1.777 1.718 1.729 1.762 1.790 1.729   1.770 1.725   1.768 1.724
QCISD(T)         1.786     1.783     1.731 1.767 1.798 1.733   1.774 1.727   1.772 1.726
QCISD(T)=FULL         1.783   1.773       1.727   1.797 1.728 1.720 1.771 1.719 1.713 1.769 1.715
Coupled Cluster CCD   1.815 1.800 1.818 1.771 1.771 1.763 1.766 1.766 1.715 1.725 1.755 1.776 1.727   1.763 1.721   1.761 1.720
CCSD         1.777 1.777 1.766 1.773 1.773 1.712 1.723 1.757 1.787 1.725 1.715 1.765 1.719 1.711 1.762 1.718
CCSD=FULL         1.774         1.703 1.719 1.756 1.786 1.720 1.712 1.762 1.712 1.706 1.759 1.708
CCSD(T)         1.782 1.782 1.772 1.779 1.779 1.717 1.728 1.763 1.793 1.730 1.720 1.770 1.725 1.715 1.768 1.723
CCSD(T)=FULL         1.779           1.724 1.762 1.792 1.726 1.718 dnf 1.718 1.711 1.765 1.712
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ 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 8.011   8.018   8.025 5.878 1.745   1.742
ROHF             1.745   1.744
density functional LSDA             1.705    
BLYP             1.759   1.755
B1B95             1.712   1.708
B3LYP 1.876   1.875   1.884 1.872 1.734   1.730
B3LYPultrafine             1.734   1.730
B3PW91             1.721   1.717
mPW1PW91             1.717   1.712
M06-2X             1.716   1.711
PBEPBE             1.737   1.733
PBEPBEultrafine             1.737   1.733
PBE1PBE             1.714   1.711
HSEh1PBE             1.718   1.714
TPSSh             1.731   1.728
wB97X-D 1.854   1.854   1.865 1.851 1.710   1.706
B97D3             1.739   1.734
Moller Plesset perturbation MP2 1.797   1.798   1.807 1.798 1.709   1.707
MP2=FULL             1.706   1.705
ROMP2             1.718   1.716
MP3             1.729    
MP3=FULL             1.726    
MP4             1.723    
MP4=FULL             1.720    
B2PLYP             1.721   1.718
B2PLYP=FULL             1.720   1.717
B2PLYP=FULLultrafine             1.720   1.717
Configuration interaction CID             1.724   1.721
CISD             1.722   1.719
Quadratic configuration interaction QCISD             1.731   1.729
QCISD(T)             1.734   1.732
QCISD(T)=FULL             1.731   1.729
Coupled Cluster CCD             1.728   1.726
CCSD             1.726   1.724
CCSD=FULL             1.723   1.721
CCSD(T)             1.731   1.729
CCSD(T)=FULL             1.728   1.726
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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