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

BrF (Bromine monofluoride)


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

Experimental bond length is 1.759  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.777
PM3 1.774
PM6 1.766
composite G2 1.737
G3 1.740
G3B3 1.790
G3MP2 1.740
G4 1.767
CBS-Q 1.745

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 1.770 1.775 1.757 1.804 1.737 1.737 1.737 1.752 1.752 1.705 1.721 1.733 1.757 1.716 1.713 1.742 1.716 1.713 1.742 1.716
density functional LSDA 1.829 1.825 1.781 1.848 1.767 1.767 1.774 1.787 1.787 1.731     1.783 1.755   1.777        
BLYP 1.860 1.875 1.828 1.898 1.816 1.815 1.825 1.839 1.839 1.778 1.812 1.830 1.832 1.806   1.827 1.808   1.828 1.808
B1B95 1.823 1.824 1.786 1.848 1.767 1.770 1.775 1.790 1.790 1.737 1.757 1.773 1.788 1.753   1.775 1.753   1.775 1.753
B3LYP 1.833 1.841 1.802 1.864 1.787 1.787 1.793 1.807 1.807 1.752 1.779 1.795 1.804 1.774 1.772 1.796 1.775 1.772 1.796 1.775
B3LYPultrafine   1.839     1.787 1.787 1.794 1.809   1.752 1.779 1.795 1.805 1.774   1.797 1.774   1.796 1.775
B3PW91 1.829 1.832 1.793 1.854 1.776 1.776 1.781 1.796 1.796 1.743 1.766 1.782 1.793 1.762   1.784 1.762   1.784 1.762
mPW1PW91 1.753 1.824 1.787 1.847 1.770 1.770 1.774 1.789 1.789 1.737 1.759 1.775 1.787 1.755   1.778 1.756   1.777 1.756
M06-2X 1.801 1.811 1.780 1.831 1.764 1.761 1.765 1.781 1.781 1.731 1.753 1.769 1.779 1.751   1.769 1.751   1.769 1.751
PBEPBE 1.851 1.859 1.812 1.880 1.797 1.797 1.805 1.820 1.820 1.762 1.790 1.809 1.815 1.786   1.808 1.788   1.808 1.788
PBEPBEultrafine   1.857     1.798 1.798 1.806 1.821   1.762 1.792 1.809 1.816 1.786   1.809 1.788   1.808 1.788
PBE1PBE 1.821 1.784 1.784 1.847 1.769 1.769 1.773 1.788 1.788 1.735 1.759 1.774 1.787 1.754   1.777 1.755   1.777 1.755
HSEh1PBE 1.822 1.824 1.787 1.850 1.772 1.772 1.777 1.792 1.792 1.737 1.762 1.777 1.790 1.757   1.780 1.758   1.780 1.758
TPSSh 1.837 1.838 1.797 1.862 1.785 1.783 1.790 1.804 1.804 1.749 1.774 1.790 1.801 1.769 1.766 1.792 1.770 1.767 1.791 1.769
wB97X-D 1.822 1.820 1.786 1.846 1.770 1.770 1.774 1.790 1.790 1.735 1.760 1.774 1.787 1.755 1.752 1.778 1.756 1.753 1.778 1.755
B97D3 1.854 1.857 1.809 1.883 1.798 1.798 1.805 1.820 1.820 1.760 1.790 1.806 1.815 1.784 1.782 1.807 1.785 1.782 1.807 1.785
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 1.811 1.836 1.801 1.873 1.789 1.787 1.796 1.801 1.803 1.744 1.768 1.789 1.804 1.758 1.753 1.793 1.758 1.751 1.792 1.757
MP2=FULL 1.811 1.835 1.801 1.872 1.786 1.784 1.793 1.802 1.802 1.733 1.765 1.789 1.803 1.756 1.752 1.791 1.751 1.748 1.790 1.747
MP3         1.783   1.785       1.758 1.778 1.800 1.750         1.782 1.746
MP3=FULL   1.835 1.802 1.864 1.782 1.780 1.784 1.796 1.796 1.731 1.755 1.779 1.800 1.747   1.781 1.741   1.780 1.737
MP4   1.851     1.796       1.817   1.782 1.804 1.816 1.769   1.805 1.771   1.804 1.770
MP4=FULL   1.851     1.793       1.816   1.779   1.815 1.767   1.802 1.763   1.801 1.759
B2PLYP 1.821 1.835 1.799 1.867 1.787 1.786 1.794 1.806 1.806 1.749 1.775 1.792 1.804 1.768   1.795 1.769   1.795 1.769
B2PLYP=FULL 1.821 1.837 1.799 1.867 1.785 1.785 1.793 1.806 1.806 1.746 1.774 1.792 1.803 1.767   1.795 1.767   1.794 1.765
B2PLYP=FULLultrafine 1.821 1.835 1.799 1.867 1.785 1.785 1.793 1.806 1.806 1.746 1.774 1.792 1.803 1.767   1.795 1.767   1.794 1.765
Configuration interaction CID   1.830 1.793 1.860 1.773     1.786 1.786   1.747   1.789 1.737         1.771 1.733
CISD   1.836 1.797 1.867 1.776     1.789 1.789   1.749   1.793 1.739         1.774 1.736
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   1.849 1.810 1.882 1.791 1.789 1.795 1.806 1.806 1.745 1.765 1.789 1.808 1.756   1.792 1.755   1.790 1.754
QCISD(T)         1.797     1.817     1.777 1.800 1.818 1.766   1.800 1.766   1.799 1.764
QCISD(T)=FULL         1.794   1.800       1.774   1.817 1.764 1.758 1.798 1.758 1.754 1.797 1.754
Coupled Cluster CCD   1.840 1.803 1.870 1.785 1.783 1.787 1.798 1.798 1.741 1.759 1.780 1.801 1.751   1.784 1.749   1.783 1.747
CCSD         1.789 1.788 1.793 1.804 1.804 1.744 1.763 1.786 1.807 1.755 1.747 1.789 1.753 1.744 1.788 1.751
CCSD=FULL         1.785         1.734 1.760 1.786 1.806 1.752 1.745 1.787 1.746 1.741 1.785 1.741
CCSD(T)         1.797 1.797 1.803 1.816 1.816 1.753 1.776 1.799 1.818 1.766 1.759 1.799 1.765 1.757 1.798 1.763
CCSD(T)=FULL         1.794           1.773 1.799 1.817 1.763 1.757 1.797 1.757 1.753 1.796 1.753
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 1.827   1.825   1.830 1.819 1.717   1.715
ROHF             1.717    
density functional LSDA             1.757    
BLYP             1.808   1.808
B1B95 1.870           1.754   1.753
B3LYP 1.885   1.884   1.891 1.879 1.776   1.775
B3LYPultrafine             1.776   1.775
B3PW91             1.763   1.761
mPW1PW91             1.756   1.755
M06-2X             1.753   1.749
PBEPBE             1.787   1.787
PBEPBEultrafine             1.787   1.787
PBE1PBE             1.755   1.754
HSEh1PBE             1.759   1.757
TPSSh             1.770   1.769
wB97X-D 1.868   1.866   1.871 1.861 1.756   1.755
B97D3             1.786   1.785
Moller Plesset perturbation MP2 1.902   1.898   1.905 1.894 1.758   1.759
MP2=FULL             1.757   1.758
ROMP2             1.758    
MP3             1.750   1.749
MP3=FULL             1.748   1.748
MP4             1.770   1.771
MP4=FULL             1.768   1.769
B2PLYP             1.768   1.769
B2PLYP=FULL             1.768   1.768
B2PLYP=FULLultrafine             1.768   1.768
Configuration interaction CID             1.737   1.735
CISD             1.740   1.737
Quadratic configuration interaction QCISD             1.757   1.756
QCISD(T)             1.767   1.766
QCISD(T)=FULL             1.765   1.765
Coupled Cluster CCD             1.751   1.750
CCSD             1.755   1.754
CCSD=FULL             1.753   1.753
CCSD(T)             1.766   1.766
CCSD(T)=FULL             1.764   1.764
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.