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

Geometry Comparison

C3H6O (2-Propen-1-ol)


distance is atom 3 (C) to atom 5 (H)

Experimental bond length is 1.102  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.109
PM6 1.109
composite G2 1.087
G3 1.087
G3B3 1.102
G4 1.101
CBS-Q 1.090

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 1.097 1.085 1.085 1.084 3.200 1.088 1.087 1.087 1.088 1.089 1.086 1.086 1.095 1.086 1.092 1.085
density functional LSDA 1.118 1.115 1.115 1.113 1.115 1.114 1.112 1.112 1.112 1.114     1.122 1.109 1.115  
SVWN   1.108     1.115   1.105                  
BLYP 1.125 1.110 1.110 1.108 1.110 1.110 1.107 1.107 1.106 1.109     1.118 1.103 1.110  
B1B95 1.112 1.099 1.099 1.098 1.099 1.100 1.098 1.098 1.098 1.100     1.107 1.094 1.101  
B3LYP 1.115 1.101 1.101 1.100 1.102 1.102 1.100 1.099   1.101 1.095 1.096 1.109 1.096 1.103 1.095
B3LYPultrafine         1.102   1.100             1.096   1.096
B3PW91   1.102 1.102 1.100 1.102 1.102 1.100 1.100   1.102     1.109 1.097 1.104  
mPW1PW91   1.100   1.098 1.100 1.100 1.099 1.099 1.098 1.100     1.107 1.096 1.102  
M06-2X         1.098                      
PBEPBE   1.112     1.112 1.111 1.109 1.109 1.109 1.111 1.105   1.119 1.106   1.105
PBEPBEultrafine         1.112                      
PBE1PBE         1.102                      
HSEh1PBE         1.099                      
TPSSh         3.221   3.222             3.207    
Moller Plesset perturbation MP2   1.100 1.100 1.103 1.100 1.096 1.095 1.099 1.099 1.097   1.094 1.109 2.602 1.105  
MP2=FULL   1.100     1.099 1.095 1.093 1.098         1.108 2.590    
MP3         1.100   3.210                  
MP3=FULL         3.213   3.211                  
B2PLYP         1.097                 3.200    
B2PLYP=FULLultrafine         1.099                      
Configuration interaction CID         1.094                      
CISD         1.094                      
Quadratic configuration interaction QCISD   1.104     1.102     1.101 1.101              
Coupled Cluster CCD         1.102                      

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 1.092 1.087 1.089 1.084 1.084
density functional B1B95 1.105 1.107        
B3LYP 1.106 1.107 1.101 1.103 1.101 1.101
Moller Plesset perturbation MP2 1.112 1.107 1.105 1.100 1.107 1.106
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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