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Geometry Comparison

CH2Br2 (dibromomethane)


distance is atom 1 (C) to atom 4 (Br)

Experimental bond length is 1.925  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.902
PM3 1.912
PM6 1.935
composite G2 1.930
G3 1.930
G3B3 1.960
G3MP2 1.930
G4 1.947
CBS-Q 1.921

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 1.914 1.977 1.936 1.966 1.930 1.929 1.927 1.929 1.928 1.908 1.925 1.932 1.931 1.926 1.924 1.931 1.926 1.924 1.931 1.926
density functional LSDA   1.954 1.919     1.916 1.915   1.919 1.892     1.919 1.912   1.920        
BLYP 1.963 2.010 1.974 2.016 1.976 1.974 1.973 1.977 1.977 1.948 1.971 1.978 1.977 1.971   1.977 1.971   1.978 1.971
B1B95 1.926 1.969 1.932 1.965 1.925 1.927 1.925 1.929 1.929 1.904 1.921 1.928 1.929 1.922   1.927 1.922   1.926 1.922
B3LYP 1.942 1.988 1.951 1.989 1.950 1.949 1.947 1.951 1.951 1.925 1.945 1.952 1.951 1.945 1.944 1.951 1.946 1.944 1.952 1.946
B3LYPultrafine   1.988     1.951 1.950 1.948 1.952   1.925 1.945 1.952 1.952 1.946   1.952 1.950   1.952 1.946
B3PW91 1.934 1.975 1.939 1.972 1.935 1.934 1.932 1.936 1.936 1.910 1.930 1.937 1.936 1.930   1.935 1.931   1.936 1.931
mPW1PW91 1.923 1.970 1.933 1.966 1.929 1.929 1.927 1.930 1.930 1.905 1.924 1.931 1.930 1.925   1.930 1.925   1.930 1.925
M06-2X 1.921 1.976 1.940 1.964 1.927 1.928 1.926 1.931 1.931 1.907 1.925 1.934 1.930 1.927   1.930 1.927   1.930 1.927
PBEPBE 1.945 1.988 1.951 1.989 1.948 1.947 1.945 1.951 1.950 1.922 1.944 1.952 1.949 1.944   1.949 1.945   1.950 1.945
PBEPBEultrafine   1.988     1.949 1.948 1.946 1.951   1.923 1.944 1.952 1.950 1.945   1.950 1.945   1.950 1.945
PBE1PBE 1.926 1.933 1.933 1.965 1.927 1.927 1.924 1.929 1.928 1.904 1.923 1.930 1.928 1.923   1.928 1.923   1.928 1.923
HSEh1PBE 1.927 1.970 1.934 1.967 1.929 1.929 1.926 1.931 1.931 1.906 1.925 1.932 1.931 1.926   1.930 1.926   1.931 1.926
TPSSh 1.941 1.985 1.947 1.982 1.941 1.942 1.937 1.945 1.944 1.918 1.938 1.946 1.945 1.936 1.938 1.944 1.939 1.937 1.944 1.939
wB97X-D 1.930 1.969 1.936 1.963 1.930 1.930 1.927 1.932 1.931 1.908 1.926 1.933 1.931 1.927 1.925 1.931 1.927 1.925 1.932 1.927
B97D3 1.955 1.998 1.959 2.001 1.958 1.957 1.955 1.960 1.960 1.931 1.953 1.961 1.959 1.953 1.951 1.960 1.953 1.951 1.960 1.953
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 1.938 1.996 1.951 1.991 1.940 1.938 1.936 1.931 1.930 1.897 1.922 1.932 1.934 1.912 1.910 1.935 1.915 1.907 1.935 1.914
MP2=FULL 1.938 1.996 1.951 1.989 1.935 1.934 1.932 1.929 1.926 1.876 1.914 1.932 1.932 1.904 1.906 1.933 1.905 1.901 1.932 1.904
MP3         1.944   1.942       1.927 1.936 1.939 1.923         1.940 1.920
MP3=FULL         1.940   1.935                          
MP4   2.009     1.952       1.941   1.935 1.944 dnf 1.930   1.948 1.928   1.947 1.927
MP4=FULL   2.009     1.948       1.939   1.928   1.944 1.925   1.946 dnf   1.945 1.917
B2PLYP 1.938 1.990 1.950 1.988 1.945 1.944 1.942 1.943 1.943 1.917 1.936 1.944 1.944 1.934   1.945 1.935   1.945 1.935
B2PLYP=FULL 1.938 1.989 1.949 1.987 1.943 1.943 1.940 1.942 1.941 1.912 1.934 1.944 1.944 1.934   1.944 1.932   1.944 1.931
B2PLYP=FULLultrafine 1.938 1.989 1.949 1.987 1.944 1.943 1.941 1.942 1.941 1.912 1.934 1.944 1.944 1.934   1.944 1.932   1.944 1.931
Configuration interaction CID   1.993 1.946 1.986 1.935     1.928 1.926   1.917   1.931 1.913         1.929 1.910
CISD   1.996 1.947 1.990 1.936     1.930 1.928   1.918   1.932 1.914         1.930 1.911
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   2.006 1.958 2.002 1.948 1.945 1.943 1.939 1.937 1.907 1.929 1.940 1.942 1.925   1.942 1.922   1.942 1.921
QCISD(T)         1.952     1.944     1.934 1.945 1.947 1.931   1.948 1.928   1.947 1.927
QCISD(T)=FULL         1.948   1.944       1.928   1.945 1.925 1.918 1.946 1.918 1.913 1.945 1.917
Coupled Cluster CCD   2.001 1.955 1.995 1.945 1.942 1.940 1.936 1.933 1.910 1.926 1.936 1.938 1.922   1.939 1.920   1.938 1.919
CCSD         1.947 1.944 1.942 1.938 1.936 1.913 1.928 1.939 1.941 1.924 1.917 1.941 1.921 1.914 1.941 1.920
CCSD=FULL         1.942         1.897 1.921 1.938 1.939 1.918 1.912 1.939 1.912 1.908 1.938 1.911
CCSD(T)         1.951 1.950 1.948 1.944 1.941 1.917 1.934 1.944 1.946 1.930 1.922 1.947 1.928 1.919 1.947 dnf
CCSD(T)=FULL         1.947           1.927 dnf 1.945 1.924 1.918 1.945 1.918 dnf dnf dnf
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 1.973   1.970   1.989 1.973 1.924   1.925
density functional LSDA             1.914    
BLYP             1.973   1.970
B1B95 1.984           1.922   1.921
B3LYP 2.005   2.002   2.011 1.998 1.947   1.945
B3LYPultrafine             1.947   1.945
B3PW91             1.931   1.930
mPW1PW91             1.926   1.924
M06-2X             1.928   1.927
PBEPBE             1.946   1.943
PBEPBEultrafine             1.946   1.943
PBE1PBE             1.924   1.922
HSEh1PBE             1.926   1.925
TPSSh             1.940   1.938
wB97X-D 1.983   1.981   1.989 1.977 1.927   1.926
B97D3             1.956   1.952
Moller Plesset perturbation MP2 2.008   2.005   2.019 2.006 1.915   1.916
MP2=FULL             1.910   1.914
MP3             1.921   1.922
MP4             1.928   1.930
MP4=FULL             1.923   1.927
B2PLYP             1.935   1.934
B2PLYP=FULL             1.933   1.933
B2PLYP=FULLultrafine             1.933   1.933
Configuration interaction CID             1.911   1.912
CISD             1.912   1.912
Quadratic configuration interaction QCISD             1.923   1.924
QCISD(T)             1.928   1.930
QCISD(T)=FULL             1.923   1.927
Coupled Cluster CCD             1.920   1.921
CCSD             1.922   1.923
CCSD=FULL             1.917   1.921
CCSD(T)             1.927   1.929
CCSD(T)=FULL             1.923   1.926
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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