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Geometry Comparison

C3H6O (2-Propen-1-ol)


distance is atom 2 (C) 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 AM1 1.103
PM3 1.098
PM6 1.095
composite G2 1.077
G3 1.077
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 daug-cc-pVTZ
hartree fock HF 1.084 1.073 1.073 1.075 1.078 1.078 1.078 1.078 1.078 1.078   1.077 1.086 1.076 1.084 1.076 1.077
density functional LSDA   1.098     1.099 1.099 1.100 1.098 1.097 1.098   1.097 1.106 1.096 1.104 1.096  
BLYP 1.108 1.094 1.094 1.096 1.098 1.096 1.097 1.095 1.094 1.095   1.093 1.104 1.092      
B1B95 1.097 1.084 1.084 1.086 1.087 1.087 1.087 1.086 1.085 1.086   1.084 1.094 1.083 1.091 1.083  
B3LYP 1.100 1.087 1.087 1.088 1.090 1.089 1.089 1.088 1.087 1.088   1.086 1.097 1.085 1.094 1.085  
B3LYPultrafine   1.087     1.090 1.089 1.089 1.088       1.086 1.097 1.085 1.094 1.085  
B3PW91 1.099 1.088 1.088 1.089 1.090 1.089 1.090 1.089 1.088 1.089   1.087 1.097 1.086      
mPW1PW91 1.097 1.086 1.086 1.087 1.088 1.088 1.088 1.087 1.087 1.087   1.086 1.095 1.085 1.093 1.085  
M06-2X 1.095 1.086 1.087 1.087 1.089 1.088 1.089 1.087 1.087 1.087 1.085 1.086 1.095 1.085 1.093 1.085  
PBEPBE 1.106 1.096 1.096 1.097 1.098 1.097 1.098 1.097 1.096 1.097 3.506 1.095 1.104 1.094 1.102 1.094  
PBEPBEultrafine   1.096     1.098 1.097 1.098 1.097       1.095 1.104 1.094 1.102 1.094  
PBE1PBE 1.097 1.087 1.087 1.088 1.090 1.090 1.090 1.089 1.088 1.089   1.088 1.096 1.087 1.094 1.087  
HSEh1PBE 1.098 3.698 1.087 1.088 1.089 1.089 1.089 1.089 1.088 1.089   1.087 1.096 3.670 1.094 1.086  
TPSSh   1.088 1.088 1.088 1.089 1.089 1.089 1.088       1.087 1.096 1.087 1.094 1.087  
wB97X-D     1.088   1.090   1.090   1.088     1.087 1.090 1.085   1.085  
B97D3   1.093     1.095   1.094   1.092   1.090 1.092   1.090   1.090 1.090
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 1.102 1.087 1.087 1.091 3.494 1.084 1.084 3.480 1.088 3.471   1.084 1.098 1.083 1.096 1.084  
MP2=FULL 1.102 1.087 1.087 1.091 1.088 1.083 1.083 1.088 1.088 3.461   1.084 1.097 1.078 1.095 3.482  
MP3         1.088   1.083         1.083 1.097 1.082      
MP3=FULL         1.088   1.082         1.083 1.096 1.076      
MP4   dnf     1.092       1.092     dnf 1.101 1.086 1.099 dnf  
MP4=FULL   dnf     dnf       dnf       dnf dnf 1.098 dnf  
B2PLYP 1.099 1.085 1.085 1.087 1.087 1.086 1.086 1.087 1.086 1.086   1.084 1.095 1.083 1.093 1.084  
B2PLYP=FULL 1.099 1.085 1.085 1.087 1.087 1.086 1.086 1.087 1.086 1.086   1.084 1.095 1.082 1.093 1.082  
B2PLYP=FULLultrafine         1.088               1.095 1.082   1.083  
Configuration interaction CID   1.084 1.084 1.087 1.083     1.083                  
CISD   1.084 1.084 1.087 1.084     1.083                  
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   1.091 1.091 1.095 1.091 1.085 1.085 1.091 1.089 1.086   1.085 1.099 1.084 1.097 1.084  
QCISD(T)         1.092             1.087 1.101 dnf 1.099 dnf  
QCISD(T)=FULL         1.092   dnf           1.100 dnf dnf dnf  
Coupled Cluster CCD   1.090 1.090 1.094 1.090 1.084 1.085 1.090 1.089 1.086   1.085 1.099 1.083 1.097 1.084  
CCSD         1.091             1.085 1.099 1.084 1.097 1.084  
CCSD=FULL         1.090             1.085 1.098 1.078 1.096 1.080  
CCSD(T)         1.092             1.087 1.101 dnf dnf dnf  
CCSD(T)=FULL         dnf             dnf dnf dnf 1.099 dnf  
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 1.079 1.082 1.077 1.080 1.075 1.075     1.077
density functional B3LYP 1.095 1.096 1.091 1.092 1.090 1.090     1.086
PBEPBE                 1.094
Moller Plesset perturbation MP2 1.102 1.097 1.095 1.090 1.096 1.096     1.084
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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