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Geometry Comparison

CH3Br (methyl bromide)


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

Experimental bond length is 1.934  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.905
PM3 1.951
PM6 1.944
composite G2 1.948
G3 1.946
G3B3 1.971
G3MP2 1.947
G4 1.960
CBS-Q 1.936

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 1.906 1.999 1.953 1.995 1.948 1.947 1.946 1.945 1.946 1.923 1.942 1.950 1.947 1.943 1.941 1.949 1.943 1.940 1.949 1.943
ROHF   1.999 1.953 1.996 1.948 1.947 1.946 1.946 1.945   1.941 1.950 1.946 1.942 1.941 1.949 1.943 1.941 1.949 1.943
density functional LSDA   1.967 1.929     1.925 1.924   1.925 1.898     1.924 1.919   1.928        
BLYP 1.951 2.025 1.987 2.039 1.986 1.989 1.990 1.991 1.991 1.960 1.985 1.993 1.987 1.986   1.993 1.986   1.993 1.986
B1B95 1.915 1.984 1.944 1.986 1.936 1.938 1.936 1.938 1.938 1.912 1.931 1.939 1.936 1.932   1.937 1.932   1.937 1.932
B3LYP 1.932 2.005 1.966 2.012 1.964 1.963 1.963 1.964 1.964 1.936 1.958 1.968 1.962 1.959 1.957 1.965 1.961 1.957 1.967 1.959
B3LYPultrafine   2.004     1.964 1.963 1.963 1.963   1.936 1.958 1.966 1.961 1.959   1.966 1.961   1.967 1.959
B3PW91 1.923 1.991 1.951 1.994 1.947 1.945 1.944 1.946 1.946 1.919 1.941 1.948 1.944 1.941   1.947 1.941   1.947 1.942
mPW1PW91 1.917 1.986 1.946 1.987 1.941 1.940 1.938 1.940 1.940 1.914 1.934 1.943 1.939 1.936   1.942 1.936   1.942 1.936
M06-2X 1.913 1.993 1.952 1.985 1.942 1.940 1.938 1.942 1.942 1.917 1.938 1.945 1.939 1.938   1.943 1.939   1.943 1.939
PBEPBE 1.933 2.001 1.962 2.008 1.960 1.959 1.958 1.960 1.960 1.930 1.953 1.961 1.957 1.955   1.961 1.954   1.961 1.955
PBEPBEultrafine   2.001     1.960 1.957 1.957 1.959   1.931 1.953 1.961 1.956 1.954   1.960 1.954   1.961 1.955
PBE1PBE 1.916 1.943 1.943 1.985 1.938 1.938 1.936 1.938 1.937 1.912 1.932 1.940 1.936 1.933   1.938 1.933   1.938 1.933
HSEh1PBE 1.917 1.986 1.944 1.988 1.940 1.939 1.938 1.940 1.941 1.914 1.935 1.943 1.938 1.936   1.942 1.937   1.942 1.937
TPSSh 1.930 2.002 1.960 2.005 1.948 1.955 1.946 1.956 1.956 1.929 1.951 1.959 1.954 1.943 1.950 1.957 1.952 1.950 1.958 1.952
wB97X-D 1.921 1.984 1.947 1.983 1.942 1.940 1.939 1.941 1.941 1.918 1.936 1.944 1.939 1.937 1.935 1.942 1.938 1.935 1.943 1.938
B97D3 1.943 2.014 1.972 2.024 1.972 1.970 1.970 1.972 1.972 1.941 1.966 1.975 1.969 1.966 1.964 1.974 1.965 1.964 1.974 1.966
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 1.926 2.008 1.965 2.008 1.939 1.948 1.947 1.928 1.935 1.899 1.930 1.942 1.938 1.926 1.920 1.945 1.910 1.917 1.945 1.924
MP2=FULL 1.926 2.007 1.965 2.007 1.948 1.944 1.944 1.936 1.931 1.882 1.923 1.941 1.936 1.920 1.916 1.943 1.916 1.911 1.942 1.914
ROMP2 1.926 1.965 1.965 2.008 1.951 1.948 1.947 1.939 1.935 1.913 1.930 1.942 1.939 1.926   1.946     1.945 1.924
MP3         1.957   1.941       1.936 1.947 1.945 1.932         1.951 1.931
MP3=FULL   2.012 1.968 2.011 1.942 1.949 1.937 1.941 1.937 1.904 1.930 1.947 1.943 1.927   1.950 1.923   1.949 1.921
MP4   2.022     1.963       1.947   1.944 1.954 1.950 1.939   1.959 1.939   1.958 1.938
MP4=FULL   2.022     1.959       1.944   1.937   1.948 1.934   1.957 1.929   1.956 1.927
B2PLYP 1.927 2.005 1.963 2.009 1.950 1.956 1.957 1.954 1.954 1.927 1.948 1.956 1.952 1.938   1.957 1.947   1.958 1.947
B2PLYP=FULL 1.927 2.004 1.962 2.009 1.957 1.955 1.955 1.953 1.951 1.922 1.946 1.956 1.951 1.945   1.957 1.944   1.957 1.943
B2PLYP=FULLultrafine 1.927 2.005 1.962 2.009 1.957 1.955 1.955 1.953 1.951 1.922 1.946 1.956 1.951 1.945   1.957 1.944   1.957 1.943
Configuration interaction CID   2.009 1.964 2.009 1.951     1.940 1.936   1.930   1.940 1.926         1.944 1.924
CISD   2.015 1.965 2.015 1.953     1.943 1.940   1.932   1.943 1.927         1.946 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
Quadratic configuration interaction QCISD   2.023 1.973 2.025 1.952 1.958 1.957 1.950 1.946 1.913 1.940 1.952 1.950 1.935   1.955 1.934   1.955 1.933
QCISD(T)         1.965     1.954     1.945 1.957 1.953 1.941   1.961 1.940   1.960 1.939
QCISD(T)=FULL         1.961   1.957       1.938   1.950 1.936 1.930 1.958 1.930 1.925 1.958 1.928
Coupled Cluster CCD   2.016 1.970 2.015 1.946 1.953 1.952 1.945 1.940 1.919 1.935 1.947 1.945 1.932   1.950 1.931   1.950 1.930
CCSD         1.950 1.956 1.956 1.947 1.944 1.922 1.938 1.951 1.949 1.935 1.928 1.954 1.933 1.925 1.953 1.932
CCSD=FULL         1.956         1.906 1.931 1.951 1.947 1.929 1.923 1.952 1.924 dnf 1.951 1.922
CCSD(T)         1.965 1.961 1.961 1.953 1.950 1.927 1.945 1.957 1.953 1.940 1.933 1.960 1.940 1.931 1.960 1.938
CCSD(T)=FULL         1.960           1.938 1.956 1.950 1.936 1.930 1.958 1.930 1.925 1.957 1.927
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 1.996   1.992   2.013 1.998 1.941   1.942
ROHF             1.941   1.942
density functional LSDA             1.924    
BLYP             1.987   1.983
B1B95 1.997           1.933   1.931
B3LYP 2.024   2.019   2.028 2.018 1.960   1.957
B3LYPultrafine             1.960   1.957
B3PW91             1.943   1.940
mPW1PW91             1.937   1.934
M06-2X             1.940   1.938
PBEPBE             1.956   1.953
PBEPBEultrafine             1.956   1.953
PBE1PBE             1.934   1.932
HSEh1PBE             1.937   1.934
TPSSh             1.953   1.950
wB97X-D 2.000   1.997   2.005 1.993 1.938   1.936
B97D3             1.969   1.964
Moller Plesset perturbation MP2 2.020   2.016   2.028 2.019 1.924   1.924
MP2=FULL             1.919   1.922
ROMP2             1.924   1.925
MP3             1.931   1.932
MP3=FULL             1.927   1.929
MP4             1.937   1.939
MP4=FULL             1.933   1.936
B2PLYP             1.947   1.946
B2PLYP=FULL             1.946   1.945
B2PLYP=FULLultrafine             1.946   1.945
Configuration interaction CID             1.923   1.925
CISD             1.926   1.926
Quadratic configuration interaction QCISD             1.934   1.935
QCISD(T)             1.939   1.940
QCISD(T)=FULL             1.935   1.937
Coupled Cluster CCD             1.930   1.931
CCSD             1.933   1.934
CCSD=FULL             1.929   1.931
CCSD(T)             dnf   1.940
CCSD(T)=FULL             1.934   1.937
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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