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

Geometry Comparison

C3H6O (2-Propen-1-ol)


distance is atom 3 (C) to atom 4 (O)

Experimental bond length is 1.096  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.109
PM6 1.107
composite G2 1.090
G3 1.090
G3B3 1.104
G4 1.104
CBS-Q 1.093

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 1.099 1.087 1.087 1.087 2.764 1.091 1.089 1.090 1.090 1.091 1.088 1.089 1.097 1.088 1.094 1.088
density functional LSDA 1.122 1.118 1.118 1.115 1.116 1.116 1.113 1.114 1.113 1.115     1.123 1.110 1.117  
SVWN   1.108     1.116   1.107                  
BLYP 1.128 1.113 1.113 1.111 1.113 1.112 1.109 1.109 1.109 1.112     1.120 1.105 1.112  
B1B95 1.116 1.102 1.102 1.101 1.102 1.102 1.100 1.100 1.100 1.102     1.109 1.096 1.103  
B3LYP 1.118 1.104 1.104 1.103 1.104 1.104 1.102 1.102   1.104 1.098 1.098 1.111 1.098 1.105 1.097
B3LYPultrafine         1.104   1.102             1.099   1.098
B3PW91   1.105 1.105 1.103 1.105 1.104 1.103 1.103   1.104     1.111 1.100 1.106  
mPW1PW91   1.103   1.101 1.103 1.103 1.101 1.101 1.101 1.103     1.109 1.098 1.105  
M06-2X         1.099                      
PBEPBE   1.115     1.114 1.114 1.111 1.112 1.111 1.113 1.108   1.121 1.108   1.107
PBEPBEultrafine         1.114                      
PBE1PBE         1.104                      
HSEh1PBE         1.101                      
TPSSh         2.753   2.767             2.757    
Moller Plesset perturbation MP2   1.101 1.101 1.103 1.101 1.097 1.097 1.100 1.100 1.099   1.096 1.110 3.475 1.106  
MP2=FULL   1.101     1.101 1.096 1.094 1.100         1.109 3.461    
MP3         1.101   2.740                  
MP3=FULL         2.739   2.754                  
B2PLYP         1.099                 2.752    
B2PLYP=FULLultrafine         1.101                      
Configuration interaction CID         1.096                      
CISD         1.096                      
Quadratic configuration interaction QCISD   1.105     1.104     1.103 1.102              
Coupled Cluster CCD         1.103                      

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 1.092 1.095 1.089 1.091 1.087 1.087
density functional B1B95 1.109 1.110        
B3LYP 1.110 1.111 1.104 1.105 1.104 1.104
Moller Plesset perturbation MP2 1.114 1.110 1.106 1.101 1.108 1.108
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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