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

Geometry Comparison

C4H6S (Thiophene, 2,5-dihydro-)


distance is atom 2 (C) to atom 6 (H)

Experimental bond length is 1.095  Å

original data displayed. press to display differences
differences displayed. press to display original data
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.831
PM6 1.105
composite G3 1.829
G3B3 1.097
CBS-Q 1.831
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 1.091 1.080 1.082 1.080 1.084 1.084 1.084 1.083 1.084 1.084 1.082 1.082 1.091 1.082 1.089 1.082
density functional LSDA 1.109 1.104 1.107 1.105 1.107 1.106 1.106 1.104 1.104 1.106     1.114 1.103 1.110  
SVWN   1.104     1.107   1.106                  
BLYP 1.117 1.101 1.103 1.103 1.105 1.104 1.103 1.101 1.100 1.103     1.111 1.098 1.107  
B1B95 1.106 1.092 1.095 1.093 1.094 1.094 1.094 1.093 1.092 1.094     1.101 1.090 1.098  
B3LYP 1.108 1.093 1.096 1.094 1.097 1.096 1.096 1.094   1.096 1.092 1.092 1.104 1.092 1.100  
B3LYPultrafine         1.097   1.096                  
B3PW91   1.095 1.097 1.095 1.097 1.096 1.096 1.095   1.096     1.104 1.093 1.100  
mPW1PW91   1.093 1.095 1.093 1.095 1.095 1.095 1.093 1.093 1.094     1.102 1.092 1.099  
M06-2X         1.095                      
PBEPBE   1.103     1.106 1.105 1.105 1.103 1.103 1.105 1.101   1.112 1.101    
PBEPBEultrafine         1.106                      
HSEh1PBE         1.097                      
Moller Plesset perturbation MP2FC   1.092 1.095 1.096 1.095 1.091 1.091 1.094 1.094 1.093   1.091 1.105 1.090 1.102  
MP2FU   1.092 1.094 1.096 1.095 1.090 1.090 1.094         1.104 1.086    
MP3         1.094                      
B2PLYP         1.095   1.093                  
Configuration interaction CID   1.088 1.090 1.091 1.089 1.085                    
CISD   1.089 1.090 1.092 1.089                      
Quadratic configuration interaction QCISD   1.095 1.098 1.099 1.097 1.091 1.092 1.096         1.106      
Coupled Cluster CCD   1.095 1.097 1.099 1.097 1.091 1.091 1.096         1.105      
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 1.086 1.089 1.082 1.085 1.079 1.079
density functional B1B95 1.101 1.103        
B3LYP 1.103 1.104 1.097 1.098 1.096 1.096
Moller Plesset perturbation MP2FC 1.110 1.105 1.101 1.096 1.103 1.103
Values that are outliers may reflect different atom numbering for different levels of theory.
Please use the error report form to report problems.