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

Geometry Comparison

C3H6O (2-Propen-1-ol)


distance is atom 6 (H) to atom 7 (H)

Experimental bond length is 1.092  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.098
PM6 1.045
composite G2 1.078
G3 1.078
G3B3 1.090
G4 1.088
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 1.084 1.073 1.073 1.075 2.500 1.078 1.078 1.078 1.078 1.078 1.076 1.063 1.086 1.076 1.084 1.076
density functional LSDA 1.101 1.098 1.098 1.099 1.099 1.099 1.100 1.098 1.097 1.098     1.106 1.096 1.104  
SVWN   1.068     1.099   1.073                  
BLYP 1.108 1.094 1.094 1.096 1.097 1.096 1.097 1.095 1.094 1.095     1.104 1.092 1.101  
B1B95 1.098 1.085 1.085 1.087 1.087 1.088 1.088 1.087 1.086 1.087     1.094 1.083 1.091  
B3LYP 1.100 1.087 1.087 1.088 1.090 1.089 1.089 1.088   1.088 1.085 1.068 1.097 1.085 1.094 1.085
B3LYPultrafine         1.090   1.089             1.085   1.085
B3PW91   1.088 1.088 1.089 1.090 1.089 1.090 1.089   1.089     1.097 1.086 1.094  
mPW1PW91   1.086   1.087 1.088 1.088 1.088 1.087 1.087 1.087     1.095 1.085 1.093  
M06-2X         1.069                      
PBEPBE   1.096     1.098 1.097 1.098 1.097 1.096 1.097 1.094   1.104 1.094   1.094
PBEPBEultrafine         1.098                      
PBE1PBE         1.090                      
HSEh1PBE         1.070                      
TPSSh         2.508   2.507             2.498    
Moller Plesset perturbation MP2   1.087 1.087 1.091 1.088 1.084 1.085 1.088 1.088 1.085   1.070 1.098 2.579 1.096  
MP2=FULL   1.087     1.088 1.083 1.084 1.088         1.097 2.565    
MP3         1.088   2.504                  
MP3=FULL         2.511   2.504                  
B2PLYP         1.068                 2.494    
B2PLYP=FULLultrafine         1.087                      
Configuration interaction CID         1.083                      
CISD         1.084                      
Quadratic configuration interaction QCISD   1.091     1.091     1.091 1.089              
Coupled Cluster CCD         1.090                      

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 1.079 1.082 1.077 1.080 1.075 1.075
density functional B1B95 1.094 1.095        
B3LYP 1.095 1.096 1.091 1.092 1.090 1.090
Moller Plesset perturbation MP2 1.102 1.097 1.095 1.090 1.096 1.096
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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