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IV.D.1. (XII.C.1.)

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 PM6 1.944
composite G2 1.948
G3B3 1.971
G4 1.960

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
hartree fock HF   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
density functional LSDA 1.909 1.967 1.929 1.972 1.926 1.925 1.924 1.925 1.925 1.898     1.924 1.919   1.928    
SVWN   1.967     1.926   1.924                      
BLYP   2.025 1.987 2.039 1.990 1.989 1.990 1.991 1.991 1.960     1.987 1.986   1.993    
B1B95 1.915 1.984 1.944 1.986 1.936 1.938 1.936 1.939 1.938 1.912     1.936 1.932   1.937    
B3LYP 1.932 2.005 1.966 2.012 1.964 1.963 1.963 1.964 1.964 1.936   1.968 1.962 1.959 1.957 1.965 1.961 1.957
B3LYPultrafine                                 1.961  
B3PW91   1.991 1.951 1.994 1.947 1.945 1.944 1.946 1.946 1.919     1.944 1.941   1.947    
mPW1PW91 1.917 1.986 1.946 1.987 1.941 1.940 1.938 1.940 1.940 1.914     1.939 1.936   1.942    
M06-2X         1.942                          
PBEPBE   2.001 1.962 2.008 1.960 1.959 1.958 1.960 1.960 1.930     1.957 1.955   1.961 1.956  
PBEPBEultrafine         1.960                          
PBE1PBE         1.938                          
HSEh1PBE         1.941                          
TPSSh         1.948   1.946             1.943        
Moller Plesset perturbation MP2   2.008 1.965 2.008 1.951 1.948 1.947 1.939 1.935 1.913   1.942 1.938 1.926   1.945 1.925  
MP2=FULL   2.007 1.965 2.007 1.948 1.944 1.944 1.936 1.931 1.896     1.936 1.920        
MP3         1.957   1.941                      
MP3=FULL         1.942   1.937                      
MP4   2.022     1.963                          
B2PLYP         1.959                 1.938        
Configuration interaction CID   2.009 1.964 2.009 1.951     1.940 1.936                  
CISD   2.015 1.965 2.015 1.953     1.943 1.940                  
Quadratic configuration interaction QCISD   2.023 1.973 2.025 1.961 1.958 1.957 1.950 1.946 1.923     1.950          
QCISD(T)         1.965                          
Coupled Cluster CCD   2.016 1.970 2.015 1.957 1.953 1.952 1.945 1.940 1.919     1.945          
CCSD         1.960                          
CCSD(T)         1.965                          

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 1.996   1.992   2.013 1.998
density functional B1B95 1.997          
B3LYP 2.024   2.019   2.028 2.018
Moller Plesset perturbation MP2 2.020   2.016   2.028 2.019
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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