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

Geometry Comparison

CBr4 (Carbon tetrabromide)


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

Experimental bond length is 1.942  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.934
composite G2 1.932
G3B3 1.975
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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF   1.980 1.935 1.964 1.933 1.932 1.928 1.938 1.938 1.913 1.933 1.939 1.941 1.934 1.938 1.934
density functional LSDA 1.959 1.962 1.914 1.956 1.921 1.921 1.916 1.930 1.930 1.897     1.933 1.921 1.929  
SVWN   1.962     1.921   1.916                  
BLYP   2.022 1.973 2.017 1.981 1.981 1.975 1.992 1.992 1.955     1.992 1.984 1.989  
B1B95 1.964 1.975 1.928 1.966 1.929 1.931 1.926 1.940 1.940 1.909     1.941 1.930 1.935  
B3LYP 1.982 1.997 1.950 1.990 1.955 1.955 1.950 1.965 1.965 1.931   1.963 1.966 1.957 1.963  
B3LYPultrafine                               1.965
B3PW91   1.983 1.937 1.974 1.940 1.940 1.934 1.949 1.949 1.917     1.949 1.941 1.946  
mPW1PW91 1.918 1.978 1.932 1.968 1.934 1.934 1.929 1.943 1.943 1.911     1.943 1.935 1.940  
M06-2X         1.932                      
PBEPBE   1.997 1.949 1.990 1.954 1.954 1.948 1.965 1.965 1.929 1.956   1.965 1.956 1.961  
PBEPBEultrafine         1.954                      
PBE1PBE         1.932                      
HSEh1PBE         1.934                      
TPSSh         1.958   1.953             1.960    
Moller Plesset perturbation MP2   2.010 1.949 1.996 1.947 1.947 1.942 1.946 1.946 1.913   1.944 1.951   1.945  
MP2=FULL   2.009 1.947 1.995 1.941 1.941 1.936 1.942 1.942 1.894     1.948      
MP3         1.948   1.965                  
MP3=FULL         1.959   1.953                  
MP4   2.022     1.960                      
B2PLYP         1.951                 1.960    
Configuration interaction CID   1.998 1.939 1.984 1.937     1.937 1.937              
CISD   2.000 1.939 1.986 1.937     1.938 1.938              
Quadratic configuration interaction QCISD   2.013 1.953 2.000 1.952 1.952 1.946 1.951 1.951 1.919            
QCISD(T)         1.957                      
Coupled Cluster CCD   2.009 1.951 1.996 1.949 1.949 1.944 1.948 1.948 1.916            
CCSD         1.950                      
CCSD(T)         1.956                      

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 1.987   1.986   2.006 1.983
density functional B1B95 2.001          
B3LYP 2.022   2.021   2.028 2.011
Moller Plesset perturbation MP2 2.026   2.026   2.040 2.019
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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