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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 daug-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 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    
BLYP 1.041 1.007 1.007 0.989 0.975 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     0.989   0.966                        
PBEPBE 1.035 1.005 1.005 0.986   0.973 0.974 0.972 0.970 0.970 0.969   0.976 0.970   0.970  
PBEPBEultrafine         0.976                        
PBE1PBE         0.965                        
HSEh1PBE   0.986     0.965   0.962             0.959      
TPSSh         0.969   0.966     0.964       0.962      
wB97X-D     0.982   0.964   0.961   0.957     0.958 0.961 0.957   0.957  
B97D3   0.992     0.972   0.969   0.965   0.964 0.965   0.965   0.964  
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 1.014 0.991 0.991 0.978 0.971 0.964 0.966 0.961 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                  
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 daug-cc-pVTZ
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                        
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 daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 0.956 0.950 0.951 0.947 0.952 0.952     0.939
density functional B1B95   0.968              
B3LYP 0.983 0.973 0.978 0.970 0.978 0.978     0.961
PBEPBE                 0.970
Moller Plesset perturbation MP2 0.986 0.977 0.982 0.973 0.983 0.983     0.961
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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