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Geometry Comparison

C3H3NO (Oxazole)


distance is atom 5 (C) to atom 8 (H)

Experimental bond length is 1.073  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.086
PM3 1.085
PM6 1.071
composite G2 1.065
G3 1.065
G3B3 1.078
G4 1.076
CBS-Q 1.068

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 1.082 1.058 1.058 1.059 1.066 1.065 1.065 1.065 1.065 1.065   1.064 1.073 1.063 1.071 1.063 1.065
density functional LSDA   1.083     1.088 1.088 1.088 1.086 1.085 1.086   1.085 1.095 1.084 1.093 1.084  
BLYP 1.105 1.080 1.080 1.081 1.085 1.085 1.085 1.083 1.082 1.082   1.081 1.092 1.080      
B1B95 1.096 1.070 1.070 1.071 1.076 1.076 1.075 1.074 1.073 1.074   1.073 1.082 1.072 1.080 1.072  
B3LYP 1.098 1.072 1.072 1.074 1.078 1.077 1.078 1.076 1.075 1.076   1.074 1.085 1.073 1.083 1.073  
B3LYPultrafine   1.072     1.078 1.077 1.077 1.076       1.074 1.085 1.073 1.083 1.073  
B3PW91 1.098 1.073 1.073 1.074 1.078 1.078 1.078 1.077 1.076 1.077   1.076 1.085 1.075      
mPW1PW91 1.096 1.071 1.071 1.072 1.077 1.076 1.076 1.075 1.075 1.075   1.074 1.083 1.073 1.081 1.073  
M06-2X 1.095 1.071 1.072 1.072 1.077 1.077 1.077 1.076 1.075 1.075 1.074 1.074 1.084 1.073 1.082 1.073  
PBEPBE 1.103 1.081 1.081 1.082 1.087 1.086 1.086 1.085 1.084 1.085 3.167 1.083 1.093 1.083 1.091 1.083  
PBEPBEultrafine   1.081     1.087 1.086 1.086 1.085       1.083 1.093 1.083 1.091 1.083  
PBE1PBE 1.096 1.073 1.073 1.073 1.078 1.078 1.078 1.077 1.076 1.077   1.076 1.085 1.075 1.083 1.075  
HSEh1PBE 1.096 1.072 1.072 1.073 1.078 1.077 1.078 1.077 1.076 1.077   1.076 1.085 1.075 1.083 1.075  
TPSSh   1.073 1.073 1.073 1.078 1.077 1.077 1.076       1.075 1.085 1.075 1.082 1.075  
wB97X-D     1.072   1.077   1.077   1.075     1.075 1.077 1.073   1.073  
B97D3   1.077     1.082   1.081   1.079   1.078 1.079   1.078   1.078 1.078
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 1.100 1.074 1.074 1.078 3.156 1.073 1.074 3.145 1.077 1.075   1.074 1.087 1.073 1.086 3.151  
MP2=FULL 1.100 1.074 1.074 1.078 1.078 1.072 1.073 1.077 1.077 1.073   1.073 1.086 1.068 1.085 1.069  
MP3         1.077   1.072         1.072 1.086 1.070      
MP3=FULL         1.077   1.071         1.071 1.085 1.065      
MP4   1.079     1.081       1.080     1.076 1.089 1.075 1.088 1.076  
MP4=FULL   1.079     dnf       1.079       1.088 1.069 1.087 1.072  
B2PLYP 1.097 1.071 1.071 1.073 1.076 1.075 1.075 1.075 1.075 1.074   1.073 1.084 1.072 1.082 1.072  
B2PLYP=FULL 1.097 1.071 1.071 1.073 1.076 1.074 1.075 1.075 1.074 1.074   1.073 1.084 1.070 1.082 1.071  
B2PLYP=FULLultrafine         1.076               1.084 1.071   1.071  
Configuration interaction CID   1.069 1.069 1.073 1.071     1.070                  
CISD   1.069 1.069 1.073 1.071     1.071                  
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   1.077 1.077 1.081 1.080 1.073 1.074 1.079 1.078 1.075   1.074 1.088 1.072 1.087 1.073  
QCISD(T)         1.082             1.076 1.089 1.074      
QCISD(T)=FULL         1.081   1.075           1.088 1.069 1.087 dnf  
Coupled Cluster CCD   1.077 1.077 1.081 1.080 1.073 1.073 1.079 1.077 1.074   1.073 1.088 1.072 1.086 1.073  
CCSD         1.080             1.074 1.088 1.072      
CCSD=FULL         1.079             1.073 1.087 1.067 1.086 dnf  
CCSD(T)         1.082             1.076 1.089 1.075      
CCSD(T)=FULL         1.081             1.075 1.088 1.069      
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 1.065 1.072 1.063 1.068 1.059 1.059     1.063
density functional B3LYP 1.082 1.087 1.077 1.081 1.076 1.076     1.074
PBEPBE                 1.083
Moller Plesset perturbation MP2 1.087 1.088 1.081 1.080 1.081 1.081     1.073
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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