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

Geometry Comparison

SeS (Selenium monosulfide)


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

Experimental bond length is 2.037  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.972
composite G2 2.012
G3B3 2.085
G4 2.069

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 2.026 2.145 2.010 2.106 2.012 2.012 2.011 2.017 2.017 1.991 2.018 2.016 2.007 2.020 2.008
density functional LSDA 2.076 2.181 2.042 2.149 2.050 2.050 2.047 2.052 2.052     2.054 2.038 2.055  
SVWN   2.181     2.050   2.047                
BLYP 2.106 2.230 2.085 2.200 2.096 2.096 2.094 2.101 2.101 2.063   2.100 2.084 2.101  
B1B95 2.066 2.175 2.036 2.140 2.040 2.040 2.038 2.045 2.045 2.015   2.045 2.033 2.046  
B3LYP 2.081 2.197 2.056 2.164 2.064 2.064 2.062 2.068 2.068 2.035 2.067 2.068 2.054 2.069 2.054
B3LYPultrafine                             2.066
B3PW91 2.073 2.184 2.043 2.148 2.048 2.048 2.046 2.052 2.052 2.021   2.053 2.039 2.054  
mPW1PW91 2.067 2.177 2.037 2.140 2.041 2.041 2.039 2.045 2.045 2.015   2.045 2.033 2.047  
M06-2X         2.034                    
PBEPBE 2.092 2.210 2.064 2.176 2.071 2.071 2.068 2.076 2.076 2.041   2.075 2.061 2.076  
PBE1PBE         2.040                    
HSEh1PBE         2.042                    
TPSSh         2.064   2.061           2.053    
Moller Plesset perturbation MP2 2.082 2.228 2.055 2.225 2.065 2.065 2.063 2.069 2.069 2.031 2.065 2.069 2.044 2.074 2.044
MP2=FULL 2.083 2.229 2.054 2.226 2.061 2.061 2.059 2.067 2.067 2.018   2.067 2.040    
MP3             2.070                
MP3=FULL         2.066   2.064                
MP4 2.087 2.234     2.072                    
B2PLYP         2.065               2.062    
Configuration interaction CID 2.073 2.202 2.035 2.173 2.043     2.045 2.045            
CISD 2.085 2.213 2.037 2.177 2.045     2.048 2.048            
Quadratic configuration interaction QCISD 2.093 2.243 2.049 2.194 2.058 2.058 2.056 2.062 2.062 2.025          
QCISD(T) 2.093       2.069   2.067 2.074       2.072 2.051 2.079  
Coupled Cluster CCD 2.077 2.211 2.044 2.187 2.052 2.052 2.050 2.055 2.055 2.021          
CCSD         2.056   2.054 2.060       2.059 2.037 2.065  
CCSD(T) 2.093       2.068   2.066 2.073       2.071 2.050 2.078  
CCSD(T)=FULL                       2.070 2.046    

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 2.123   2.124   2.145 2.129
density functional B3LYP 2.186   2.186   2.212 2.189
Moller Plesset perturbation MP2 2.239   2.240   2.256 2.245
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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