return to home page

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

Geometry Comparison

CH3CH2SH (ethanethiol)


distance is atom 1 (C) to atom 5 (H)

Experimental bond length is 1.092  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.099
PM6 1.099
composite G2 1.084
G3 1.084
G3B3 1.095
G4 1.094
CBS-Q 1.087

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 1.086 1.083 1.083 1.083 1.084 1.085 1.085 1.084 1.085 1.085 1.083 1.084 1.092 1.083 1.082 1.090 1.083 1.083
density functional LSDA 1.101 1.104 1.104 1.104 1.104 1.103 1.103 1.102 1.101 1.103     1.110 1.100   1.107    
SVWN   1.104     1.103   1.103                      
BLYP 1.109 1.101 1.102 1.102 1.102 1.101 1.102 1.099 1.099 1.101     1.109 1.097   1.105    
B1B95 1.098 1.093 1.093 1.093 1.092 1.092 1.092 1.091 1.091 1.092     1.099 1.088   1.095    
B3LYP 1.101 1.094 1.095 1.095 1.095 1.094 1.095 1.093   1.094 1.090 1.092 1.102 1.090   1.099 1.090 1.090
B3LYPultrafine         1.095   1.095             1.090     1.090  
B3PW91   1.095 1.096 1.095 1.095 1.094 1.095 1.093   1.094     1.101 1.091   1.099    
mPW1PW91   1.094   1.093 1.093 1.092 1.093 1.092 1.092 1.093     1.100 1.090   1.097    
M06-2X         1.094                          
PBEPBE   1.103     1.103 1.102 1.103 1.101 1.101 1.102 1.099   1.109 1.099     1.099  
PBEPBEultrafine         1.103                          
PBE1PBE         1.095                          
HSEh1PBE         1.095                          
TPSSh         1.095   1.094             1.092        
Moller Plesset perturbation MP2   1.094 1.094 1.098 1.093 1.089 1.089 1.092 1.093     1.090 1.102 1.088   1.101   1.089
MP2=FULL   1.094     1.093 1.087 1.088 1.092         1.101 1.085       1.085
MP3         1.094   1.088                      
MP3=FULL         1.094   1.088                      
MP4         1.097                 1.092        
B2PLYP         1.093                 1.089        
B2PLYP=FULLultrafine         1.093                          
Configuration interaction CID         1.090                          
CISD         1.091                          
Quadratic configuration interaction QCISD   1.098     3.735   1.091 1.096 1.095       1.105          
QCISD(T)         1.097                          
Coupled Cluster CCD         1.096               1.104          
CCSD         1.096                          
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 1.089 1.091 1.085 1.086 1.083 1.083
density functional B1B95 1.101 1.102        
B3LYP 1.103 1.104 1.097 1.097 1.097 1.097
Moller Plesset perturbation MP2 1.110 1.104 1.102 1.094 1.104 1.104
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.