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

Geometry Comparison

SiS (silicon monosulfide)


distance is atom 1 (Si) to atom 2 (S)

Experimental bond length is 1.929  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.791
PM6 2.005
composite G2 1.917
G3 1.917
G3B3 1.952
G4 1.935
CBS-Q 1.917

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 cc-pV(T+d)Z
hartree fock HF 1.862 1.995 1.910 2.004 1.917 1.917 1.917 1.914 1.914 1.913 1.910 1.921 1.928 1.917 1.912 1.933 1.917 1.912 1.911
density functional LSDA 1.909 2.021 1.937 2.031 1.949 1.949 1.948 1.942 1.942 1.938     1.958 1.940   1.959      
SVWN   2.021     1.949   1.948                        
BLYP 1.928 2.048 1.962 2.059 1.975 1.975 1.975 1.970 1.970 1.964     1.983 1.966   1.984      
B1B95 1.898 2.011 1.930 2.021 1.936 1.938 1.938 1.935 1.935 1.932     1.949 1.932   1.949      
B3LYP 1.907 2.025 1.940 2.036 1.952 1.952 1.952 1.947   1.943 1.938 1.952 1.960 1.945 1.939 1.962 1.945 1.939 1.938
B3LYPultrafine         1.952                       1.937    
B3PW91   2.020 1.936 2.028 1.945 1.945 1.944 1.940   1.937     1.955 1.940   1.957      
mPW1PW91   2.015   2.024 1.940 1.940 1.940 1.936 1.936 1.933     1.950 1.936   1.953      
M06-2X         1.933                            
PBEPBE   2.039     1.964 1.964 1.964 1.960 1.960 1.956 1.952   1.974 1.958     1.958   1.951
PBEPBEultrafine         1.965                            
PBE1PBE         1.941                            
HSEh1PBE         1.942                            
TPSSh         1.940   1.939             1.936          
Moller Plesset perturbation MP2   2.054 1.934 2.062 1.938 1.945 1.945 1.939 1.939 1.945   1.951 1.964 1.940 1.940 1.973 1.950 1.941 1.942
MP2=FULL   2.055     1.936 1.943 1.943 1.939         1.963 1.937 1.935 1.971     1.935
MP3         1.930   1.928                        
MP3=FULL         1.926   1.926                        
MP4         1.963     1.957           1.961          
B2PLYP         1.951                 1.939          
Configuration interaction CID         1.927     1.922                      
CISD         1.932                            
Quadratic configuration interaction QCISD   2.061     1.947   1.946 1.940 1.940       1.965 1.944         1.938
QCISD(T)         1.955     1.950                      
Coupled Cluster CCD         1.932     1.927         1.952            
CCSD         1.939     1.933                      
CCSD(T)   2.057     1.951 1.951 1.952 1.946 1.946   1.942   1.972 1.953   1.980 1.954   1.946
CCSD(T)=FULL 1.916       1.949 1.949   1.945 1.945       1.970 1.948   1.977 1.946    

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 2.013 1.930 2.014 1.927 1.985 1.994
density functional B1B95 2.051 1.966        
B3LYP 2.055 1.967 2.053 1.966 2.025 2.028
Moller Plesset perturbation MP2 2.078 1.967 2.073 1.960 2.044 2.053
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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