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

Geometry Comparison

C3H6O (2-Propen-1-ol)


distance is atom 8 (H) to atom 10 (H)

Experimental bond length is 1.078  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.085
PM6 1.040
composite G2 1.075
G3 1.075
G3B3 1.087
G4 1.085
CBS-Q 1.078

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 1.081 1.073 1.073 1.073 4.782 1.076 1.075 1.076 1.076 1.076 1.074 1.063 1.083 1.074 1.081 1.073
density functional LSDA 1.097 1.094 1.094 1.094 1.095 1.094 1.095 1.094 1.093 1.093     1.101 1.091 1.099  
SVWN   1.068     1.095   1.072                  
BLYP 1.104 1.092 1.092 1.093 1.094 1.093 1.093 1.092 1.091 1.091     1.100 1.088 1.097  
B1B95 1.094 1.084 1.084 1.084 1.084 1.084 1.084 1.084 1.083 1.083     1.091 1.080 1.088  
B3LYP 1.097 1.085 1.085 1.085 1.087 1.086 1.086 1.085   1.085 1.082 1.067 1.093 1.082 1.090 1.081
B3LYPultrafine         1.087   1.086             1.082   1.082
B3PW91   1.086 1.086 1.086 1.087 1.086 1.086 1.086   1.085     1.093 1.083 1.091  
mPW1PW91   1.084   1.084 1.085 1.084 1.085 1.084 1.083 1.084     1.091 1.082 1.089  
M06-2X         1.069                      
PBEPBE   1.094     1.095 1.094 1.094 1.093 1.092 1.093 1.090   1.100 1.090   1.090
PBEPBEultrafine         1.095                      
PBE1PBE         1.086                      
HSEh1PBE         1.069                      
TPSSh         4.803   4.815             4.798    
Moller Plesset perturbation MP2   1.085 1.085 1.089 1.085 1.080 1.081 1.085 1.085 1.082   1.069 1.094 5.210 1.093  
MP2=FULL   1.085     1.084 1.079 1.080 1.084         1.093 5.191    
MP3         1.085   4.774                  
MP3=FULL         4.786   4.789                  
B2PLYP         1.068                 4.786    
B2PLYP=FULLultrafine         1.084                      
Configuration interaction CID         1.081                      
CISD         1.081                      
Quadratic configuration interaction QCISD   1.089     1.088     1.087 1.086              
Coupled Cluster CCD         1.087                      

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 1.081 1.084 1.076 1.078 1.074 1.074
density functional B1B95 1.095 1.096        
B3LYP 1.096 1.097 1.088 1.089 1.087 1.087
Moller Plesset perturbation MP2 1.102 1.097 1.093 1.086 1.093 1.093
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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