Geometry Comparison
BrO (Bromine monoxide)
distance is atom 1 (Br) to atom 2 (O)
Experimental bond length is 1.718 Å
original data displayed. press to display differences
differences displayed. press to display original data
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
PM6 |
1.792 |
| composite |
G2 |
1.778 |
| G3 |
1.778 |
| G3B3 |
1.762 |
| 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 |
|
|
|
|
|
|
|
|
|
|
|
|
| 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 |
|
| Moller Plesset perturbation |
MP2FC |
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 |
|
| MP2FU |
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 |
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
1.814 |
|
|
1.768 |
|
|
|
1.763 |
|
|
|
1.722 |
|
|
|
|
| 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 |
MP2FC |
1.797 |
|
1.798 |
|
1.807 |
1.798 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
