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

Geometry Comparison

CH3SCH2CH3 (Ethane, (methylthio)-)


distance is atom 8 (S) to atom 9 (C)

Experimental bond length is 1.804  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.802
PM6 1.805
composite G2 1.809
G3 1.809
G3B3 1.824
G4 1.817
CBS-Q 1.811

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 1.796 1.885 1.814 1.869 1.809 1.809 1.809 1.809 1.810 1.805 1.801 1.816 1.813 1.807 1.815 1.806
density functional LSDA 1.805 1.867 1.802 1.857 1.798 1.797 1.798 1.794 1.795 1.789     1.798 1.788 1.800  
SVWN   1.867     1.797   1.798                  
BLYP 1.843 1.925 1.854 1.912 1.848 1.847 1.848 1.846 1.847 1.840     1.848 1.840 1.851  
B1B95             1.808                  
B3LYP 1.825 1.902 1.832 1.889 1.827 1.827 1.827 1.825   1.820 1.813 1.831 1.827 1.820 1.828 1.820
B3LYPultrafine                               1.817
B3PW91   1.888 1.821 1.876 1.815 1.815 1.815 1.813   1.808     1.815 1.808 1.818  
mPW1PW91   1.883   1.870 1.810 1.810 1.810 1.808 1.809 1.804     1.811 1.804 1.813  
M06-2X         1.813                      
PBEPBE   1.900     1.825 1.825 1.826 1.823 1.825 1.818 1.813   1.825 1.818   1.819
PBEPBEultrafine         1.825                      
PBE1PBE         1.807                      
HSEh1PBE         1.812                      
TPSSh         1.528   1.528             1.528    
Moller Plesset perturbation MP2   1.905 1.825 1.895 1.807 1.806 1.807 1.806 1.804     1.817 1.816 1.804 1.823  
MP2=FULL   1.905     1.805 1.804 1.805 1.805         1.814      
MP3         1.812   1.529                  
MP3=FULL         1.529   1.529                  
B2PLYP         1.818                 1.529    
Configuration interaction CID         1.805                      
CISD         1.805                      
Quadratic configuration interaction QCISD         1.815     1.813 1.811              
Coupled Cluster CCD         1.812                      

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 1.873 1.822 1.870 1.820 1.865 1.864
density functional B1B95 1.882 1.826        
B3LYP 1.901 1.843 1.897 1.840 1.888 1.882
Moller Plesset perturbation MP2 1.907 1.828 1.903 1.824 1.897 1.896
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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