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

Geometry Comparison

CH3CH2SH (ethanethiol)


distance is atom 2 (C) to atom 7 (H)

Experimental bond length is 1.090  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.105
PM6 1.105
composite G2 1.082
G3 1.082
G3B3 1.094
G4 1.093
CBS-Q 1.085

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 1.089 1.078 1.081 1.079 1.082 1.082 1.082 1.081 1.082 1.082 1.080 1.081 1.090 1.080 1.080 1.087 1.080 1.080
density functional LSDA 1.106 1.102 1.104 1.102 1.103 1.103 1.103 1.101 1.101 1.102     1.110 1.099   1.106    
SVWN   1.102     1.103   1.103                      
BLYP 1.114 1.098 1.100 1.100 1.101 1.100 1.100 1.098 1.097 1.099     1.108 1.095   1.103    
B1B95 1.103 1.090 1.092 1.091 1.091 1.092 1.092 1.090 1.090 1.091     1.098 1.086   1.094    
B3LYP 1.106 1.091 1.093 1.092 1.094 1.093 1.093 1.091   1.092 1.089 1.090 1.101 1.088   1.097 1.088 1.089
B3LYPultrafine         1.094   1.093             1.088     1.088  
B3PW91   1.092 1.095 1.093 1.094 1.094 1.094 1.092   1.093     1.101 1.090   1.097    
mPW1PW91   1.091   1.091 1.093 1.092 1.092 1.091 1.090 1.091     1.099 1.088   1.096    
M06-2X         1.092                          
PBEPBE   1.101     1.103 1.102 1.102 1.100 1.099 1.101 1.097   1.109 1.098     1.097  
PBEPBEultrafine         1.103                          
PBE1PBE         1.094                          
HSEh1PBE         1.094                          
TPSSh         1.094   1.094             1.090        
Moller Plesset perturbation MP2   1.091 1.093 1.095 1.093 1.088 1.089 1.092 1.092     1.088 1.102 1.087   1.100   1.087
MP2=FULL   1.091     1.092 1.087 1.088 1.091         1.101 1.083       1.083
MP3         1.092   1.087                      
MP3=FULL         1.092   1.087                      
MP4         1.096                 1.090        
B2PLYP         1.092                 1.087        
B2PLYP=FULLultrafine         1.092                          
Configuration interaction CID         1.089                          
CISD         1.089                          
Quadratic configuration interaction QCISD   1.094     2.176   1.090 1.094 1.094       1.104          
QCISD(T)         1.097                          
Coupled Cluster CCD         1.095               1.104          
CCSD         1.095                          
CCSD(T)         1.097 1.091                        

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 1.085 1.088 1.081 1.084 1.079 1.078
density functional B1B95 1.100 1.100        
B3LYP 1.101 1.101 1.095 1.096 1.094 1.094
Moller Plesset perturbation MP2 1.109 1.103 1.100 1.094 1.102 1.102
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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