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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

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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
G4 1.095
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             1.091   1.091
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                      
PBE1PBE         1.097                      
HSEh1PBE         1.097                      
TPSSh         1.097   1.096             1.093    
Moller Plesset perturbation MP2   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  
MP2=FULL   1.092 1.094 1.096 1.095 1.090 1.090 1.094         1.104 1.086    
MP3         1.094   1.089                  
MP3=FULL         1.094   1.088                  
B2PLYP         1.095                 1.090    
B2PLYP=FULLultrafine         1.094                      
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 MP2 1.110 1.105 1.101 1.096 1.103 1.103
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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