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

Geometry Comparison

SSO (Disulfur monoxide)


distance is atom 2 (S) to atom 3 (S)

Experimental bond length is 1.884  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.862
PM6 1.879
composite G2 1.868
G3 1.868
G3B3 1.923
G4 1.892
CBS-Q 1.868

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 cc-pV(T+d)Z
hartree fock HF 1.944 2.084 1.857 2.025 1.868 1.868 1.868 1.867 1.867 1.859 1.850 1.877 1.880 1.863 1.856 1.882 1.863 1.852
density functional LSDA 2.001 2.121 1.904 2.080 1.918 1.918 1.917 1.915 1.915 1.900     1.933 1.904   1.929    
SVWN   2.122     1.918   1.917                      
BLYP 2.037 2.184 1.943 2.132 1.960 1.960 1.958 1.960 1.960 1.941     1.974 1.944   1.969    
B1B95 1.986 2.100 1.888 2.061 1.897 1.900 1.900 1.899 1.899 1.888     1.914 1.888   1.909    
B3LYP 2.004 2.129 1.909 2.087 1.924 1.924 1.923 1.923   1.908 1.894 1.930 1.937 1.911   1.935 1.910 1.896
B3LYPultrafine         1.924   1.923             1.911     1.892  
B3PW91   2.112 1.898 2.071 1.911 1.911 1.910 1.909   1.897     1.924 1.900   1.923    
mPW1PW91   2.100   2.061 1.903 1.903 1.903 1.902 1.902 1.890     1.917 1.894   1.916    
M06-2X         1.894                          
PBEPBE   2.155     1.937 1.937 1.936 1.938 1.938 1.922 1.908   1.951 1.926     1.923  
PBEPBEultrafine         1.937                          
PBE1PBE         1.902                          
HSEh1PBE         1.904                          
TPSSh         1.898   1.898             1.892        
Moller Plesset perturbation MP2   2.108 1.906 2.115 1.898 1.919 1.919 1.918 1.918 1.907   1.932 1.943 1.893   1.946   1.896
MP2=FULL   2.108     1.896 1.917 1.918 1.918         1.941 1.891   1.944   1.891
MP3         1.899   1.888                      
MP3=FULL         1.887   1.887                      
MP4         1.935                 1.928        
B2PLYP         1.927                 1.895        
B2PLYP=FULLultrafine         1.926                          
Configuration interaction CID         1.886                          
CISD         1.888                          
Quadratic configuration interaction QCISD   2.526     1.910   1.909 1.909 1.908       1.930 1.900        
QCISD(T)         1.929                          
Coupled Cluster CCD         1.898               1.919          
CCSD         1.906                          
CCSD(T)         1.926 1.926               1.916        

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 2.032 1.884 2.029 1.881 2.045 2.049
density functional B1B95 2.088 1.929        
B3LYP 2.103 1.942 2.100 1.939 2.125 2.119
Moller Plesset perturbation MP2 2.132 1.944 2.129 1.939 2.135 2.127
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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