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

Geometry Comparison

CH3SCH2CH3 (Ethane, (methylthio)-)


distance is atom 5 (C) to atom 8 (S)

Experimental bond length is 1.804  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.826
PM6 1.822
composite G2 1.817
G3 1.817
G3B3 1.833
G4 1.826
CBS-Q 1.819

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 1.805 1.891 1.819 1.881 1.817 1.817 1.817 1.818 1.818 1.814 1.810 1.825 1.824 1.815 1.824 1.815
density functional LSDA 1.816 1.877 1.811 1.872 1.808 1.808 1.808 1.805 1.806 1.798     1.810 1.798 1.810  
SVWN   1.876     1.807   1.808                  
BLYP 1.856 1.934 1.862 1.930 1.861 1.861 1.861 1.859 1.860 1.853     1.862 1.853 1.863  
B1B95             1.817                  
B3LYP 1.836 1.909 1.839 1.903 1.837 1.837 1.837 1.836   1.831 1.824 1.841 1.840 1.830 1.841 1.831
B3LYPultrafine                               1.826
B3PW91   1.895 1.827 1.889 1.825 1.825 1.825 1.823   1.818     1.828 1.818 1.828  
mPW1PW91   1.889   1.883 1.820 1.820 1.820 1.818 1.819 1.813     1.823 1.814 1.824  
M06-2X         1.821                      
PBEPBE   1.910     1.837 1.837 1.838 1.836 1.837 1.830 1.824   1.840 1.830   1.831
PBEPBEultrafine         1.838                      
PBE1PBE         1.819                      
HSEh1PBE         1.823                      
TPSSh         1.526   1.526             1.526    
Moller Plesset perturbation MP2   1.909 1.828 1.902 1.814 1.813 1.813 1.812 1.810     1.824 1.824 1.811 1.830  
MP2=FULL   1.909     1.812 1.810 1.811 1.810         1.821      
MP3         1.819   1.527                  
MP3=FULL         1.527   1.527                  
B2PLYP         1.828                 1.526    
Configuration interaction CID         1.813                      
CISD         1.813                      
Quadratic configuration interaction QCISD         1.821     1.819 1.819              
Coupled Cluster CCD         1.819                      

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 1.881 1.826 1.882 1.827 1.875 1.874
density functional B1B95 1.892 1.833        
B3LYP 1.913 1.851 1.911 1.850 1.901 1.895
Moller Plesset perturbation MP2 1.913 1.831 1.911 1.828 1.904 1.904
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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