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

Geometry Comparison

CHBr3 (bromoform)


distance is atom 1 (C) to atom 3 (Br)

Experimental bond length is 1.924  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.932
composite G2 1.926
G3B3 1.963
G4 1.948

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   1.971 1.932 1.958 1.926 1.926 1.923 1.928 1.927 1.906 1.923 1.929 1.931 1.924 1.928 1.924
density functional LSDA 1.938 1.954 1.916 1.951 1.917 1.916 1.913 1.921 1.920 1.892     1.922 1.913 1.920  
SVWN   1.954     1.916   1.913                  
BLYP   2.009 1.970 2.010 1.974 1.973 1.970 1.980 1.979 1.947     1.980 1.972 1.978  
B1B95 1.944 1.966 1.928 1.961 1.924 1.926 1.922 1.930 1.930 1.903     1.931 1.922 1.926  
B3LYP 1.959 1.986 1.948 1.983 1.949 1.948 1.945 1.953 1.952 1.924   1.952 1.954 1.946 1.951 1.946
B3LYPultrafine                           1.946   1.952
B3PW91   1.973 1.935 1.968 1.934 1.933 1.930 1.938 1.937 1.910     1.939 1.931 1.936  
mPW1PW91 1.923 1.968 1.930 1.962 1.928 1.927 1.924 1.932 1.932 1.905     1.933 1.925 1.930  
M06-2X         1.927                      
PBEPBE   1.987 1.948 1.984 1.948 1.948 1.944 1.953 1.953 1.923     1.953 1.946 1.951 1.946
PBEPBEultrafine         1.948                      
PBE1PBE         1.926                      
HSEh1PBE         1.928                      
TPSSh         1.944   1.938             1.942    
Moller Plesset perturbation MP2   1.997 1.947 1.988 1.944 1.939 1.936 1.934 1.933 1.906   1.933 1.938 1.916 1.936  
MP2=FULL   1.996 1.946 1.986 1.937 1.934 1.931 1.931 1.929 1.888     1.936 1.908    
MP3         1.942   1.946                  
MP3=FULL         1.941   1.934                  
MP4   2.008     1.952                      
B2PLYP         1.944                 1.939    
B2PLYP=FULLultrafine         1.942                      
Configuration interaction CID   1.989 1.939 1.979 1.932     1.928 1.927              
CISD   1.991 1.939 1.981 1.933     1.929 1.928              
Quadratic configuration interaction QCISD   2.003 1.952 1.994 1.946 1.944 1.941 1.940 1.939 1.912            
QCISD(T)         1.950                      
Coupled Cluster CCD   1.998 1.950 1.990 1.943 1.941 1.938 1.937 1.936 1.909            
CCSD         1.944                      
CCSD(T)         1.950                      

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 1.972   1.971   1.990 1.971
density functional B1B95 1.987          
B3LYP 2.006   2.004   2.012 1.997
Moller Plesset perturbation MP2 2.010   2.009   2.023 2.006
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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