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

Geometry Comparison

C3H8O2 (1,3-Propanediol)


distance is atom 6 (O) to atom 8 (H)

Experimental bond length is 0.980  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 0.964
PM3 0.947
PM6 0.972
composite G2 0.947
G3 0.947
G3B3 0.969
G4 0.960
CBS-Q 0.942

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 0.989 0.965 0.965 0.950 0.947 0.943 0.943 0.939 0.940 0.940 0.938 0.941 0.945 0.939 0.942 0.939
density functional LSDA 1.027 1.001 1.001 0.984 0.976 0.973 0.974 0.972 0.970 0.970     0.976 0.970 0.973  
SVWN   0.984     0.976   0.971                  
BLYP 1.041 1.007 1.007 0.989   0.976 0.976 0.974 0.972 0.972     0.979 0.971    
B1B95 1.019 0.988 0.988 0.972 0.965 0.961 0.962 0.959 0.958       0.964 0.958    
B3LYP 1.024 0.993 0.993 0.976 0.969 0.965 0.965 0.963 0.961 0.961   0.963 0.967 0.961 0.964 0.961
B3LYPultrafine                           0.962   0.960
B3PW91 1.021 0.990 0.990 0.974   0.963 0.963 0.961 0.960 0.960     0.966 0.959    
mPW1PW91 1.017 0.987 0.987 0.971   0.961 0.961 0.958 0.957 0.957     0.963 0.957    
M06-2X         0.966                      
PBEPBE 1.035 1.005 1.005 0.986   0.973 0.974 0.972 0.970 0.970     0.976 0.970   0.970
PBEPBEultrafine         0.976                      
PBE1PBE         0.965                      
HSEh1PBE         0.965                      
TPSSh         0.969   0.966             0.962    
Moller Plesset perturbation MP2 1.014 0.991 0.991 0.978 0.972 0.964 0.966 0.960 0.960 0.960   0.963 0.967   0.967 0.962
MP2=FULL 1.014 0.991 0.991 0.978 0.972 0.963 0.965 0.960 0.959 0.959     0.966 0.959    
MP3         0.968   0.959                  
MP3=FULL         0.966   0.959                  
B2PLYP         0.968                 0.960    
B2PLYP=FULLultrafine         0.968                      
Configuration interaction CID   0.979 0.979 0.966 0.959     0.948                
CISD   0.980 0.980 0.966 0.960     0.948                
Quadratic configuration interaction QCISD 1.027 0.991 0.991 0.978 0.971 0.962 0.963 0.959 0.958 0.957     0.965      
Coupled Cluster CCD 1.027 0.989 0.989 0.976 0.970 0.961 0.962 0.958 0.956 0.956     0.964      
CCSD(T)         3.561                      

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 0.956 0.950 0.951 0.947 0.952 0.952
density functional B1B95   0.968        
B3LYP 0.983 0.973 0.978 0.970 0.978 0.978
Moller Plesset perturbation MP2 0.986 0.977 0.982 0.973 0.983 0.983
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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