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

Geometry Comparison

C3H6O (2-Propen-1-ol)


distance is atom 8 (H) to atom 9 (H)

Experimental bond length is 1.091  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.086
PM6 1.038
composite G2 1.077
G3 1.077
G3B3 1.088
G4 1.087
CBS-Q 1.080

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 1.082 1.075 1.075 1.075 1.836 1.077 1.077 1.077 1.078 1.077 1.075 1.062 1.085 1.075 1.083 1.075
density functional LSDA 1.098 1.097 1.097 1.097 1.098 1.097 1.098 1.097 1.096 1.096     1.104 1.094 1.102  
SVWN   1.067     1.098   1.071                  
BLYP 1.105 1.094 1.094 1.095 1.096 1.094 1.095 1.094 1.093 1.093     1.102 1.090 1.099  
B1B95 1.095 1.086 1.086 1.086 1.086 1.086 1.087 1.086 1.085 1.085     1.093 1.082 1.090  
B3LYP 1.097 1.087 1.087 1.088 1.088 1.087 1.088 1.087   1.087 1.084 1.066 1.095 1.084 1.092 1.083
B3LYPultrafine         1.088   1.088             1.084   1.084
B3PW91   1.088 1.088 1.088 1.089 1.088 1.088 1.088   1.087     1.095 1.085 1.093  
mPW1PW91   1.086   1.086 1.087 1.086 1.087 1.086 1.086 1.086     1.093 1.084 1.091  
M06-2X         1.068                      
PBEPBE   1.096     1.097 1.096 1.096 1.095 1.094 1.095 1.092   1.102 1.093   1.092
PBEPBEultrafine         1.097                      
PBE1PBE         1.088                      
HSEh1PBE         1.069                      
TPSSh         1.856   1.857             1.852    
Moller Plesset perturbation MP2   1.088 1.088 1.091 1.086 1.082 1.083 1.086 1.087 1.084   1.069 1.096 1.844 1.094  
MP2=FULL   1.087     1.086 1.081 1.082 1.086         1.095 1.838    
MP3         1.087   1.846                  
MP3=FULL         1.853   1.846                  
B2PLYP         1.067                 1.848    
B2PLYP=FULLultrafine         1.086                      
Configuration interaction CID         1.082                      
CISD         1.082                      
Quadratic configuration interaction QCISD   1.092     1.090     1.089 1.088              
Coupled Cluster CCD         1.089                      

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 1.083 1.078 1.080 1.076 1.075
density functional B1B95 1.095 1.095        
B3LYP 1.095 1.096 1.091 1.091 1.089 1.089
Moller Plesset perturbation MP2 1.101 1.096 1.095 1.088 1.095 1.095
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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