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

Geometry Comparison

C2H6O2S (Dimethyl sulfone)


distance is atom 1 (S) to atom 4 (C)

Experimental bond length is 1.777  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.793
PM6 1.754
composite G3 1.774
G3B3 1.810
G4 1.790
CBS-Q 1.777

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 1.814 1.830 1.755 1.836 1.774 1.772 1.773 1.774 1.773 1.768 1.762 1.783 1.775 1.770 1.780 1.771
density functional LSDA 1.994 1.868 1.772 1.865 1.783 1.781 1.781 1.780 1.780 1.769     1.789 1.770 1.788  
SVWN   1.868     1.782   1.781                  
BLYP 2.074 1.954 1.831 1.946 1.842 1.841 1.843 1.842 1.842 1.828     1.852 1.833 1.852  
B1B95 1.966 1.870 1.778 1.868 1.788 1.790 1.789 1.789 1.789 1.779     1.794 1.779 1.792  
B3LYP 1.992 1.896 1.797 1.893 1.810 1.809 1.809 1.809   1.798 1.788 1.817 1.816 1.801    
B3LYPultrafine         1.810   1.809             1.801   1.792
B3PW91   1.880 1.786 1.878 1.799 1.797 1.797 1.796   1.788     1.803 1.789 1.804  
mPW1PW91   1.868   1.867 1.792 1.791 1.790 1.789 1.790 1.781     1.795   1.797  
M06-2X         1.788                      
PBEPBE   1.917     1.818 1.817 1.818 1.816 1.817 1.806 1.795   1.825 1.809    
PBEPBEultrafine         1.818                      
PBE1PBE         1.790                      
HSEh1PBE         1.791                      
TPSSh         1.577   1.578             1.574    
Moller Plesset perturbation MP2   1.878 1.784 1.880 1.573 1.785 1.785 1.785 1.784     1.796 1.795 1.569    
MP2=FULL         1.572 1.782 1.782 1.783           1.568    
MP3         1.782   1.576                  
MP3=FULL         1.575   1.576                  
B2PLYP         1.798                 1.574    
B2PLYP=FULLultrafine         1.797                      
Configuration interaction CID         1.773                      
CISD         1.774                      
Quadratic configuration interaction QCISD   1.890             1.788              
Coupled Cluster CCD         1.784                      

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 1.853 1.794 1.849 1.791 1.830 1.833
density functional B1B95 1.895 1.814        
B3LYP 1.919 1.833 1.912 1.830 1.895 1.897
Moller Plesset perturbation MP2 1.907 1.811 1.901 1.805 1.881 1.889
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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