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Geometry Comparison

CH2CHOCHCH2 (Vinyl ether)


distance is atom 2 (C) to atom 6 (H)

Experimental bond length is 1.103  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.104
PM3 1.094
PM6 1.089
composite G2 1.073
G3 1.073
G3B3 1.087
G4 1.085
CBS-Q 1.076

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 1.089 1.069 1.069 1.069 1.073 1.074 1.073 1.073 1.074 1.074 1.075 1.073 1.081 1.072 1.079 1.075 dnf
density functional LSDA   1.093     1.096 1.095 1.095 1.094 1.093 1.095     1.102 1.092 1.099    
BLYP 1.111 1.090 1.090 1.090 1.094 1.092 1.092 1.091 1.090 1.092   1.088 1.099 1.087 1.100    
B1B95 1.101 1.080 1.080 1.080 1.083 1.083 1.083 1.082 1.081 1.083   1.080 1.089 1.080 1.087 1.080  
B3LYP 1.104 1.083 1.083 1.083 1.086 1.085 1.085 1.084 1.083 1.085 1.085 1.082 1.092 1.081 1.089 1.082  
B3LYPultrafine         1.086               1.092 1.081 1.089 1.085  
B3PW91 1.103 1.084 1.084 1.083 1.086 1.086 1.085 1.085 1.084 1.086   1.083 1.092 1.083 1.094    
mPW1PW91 1.101 1.082 1.082 1.081 1.084 1.084 1.084 1.083 1.083 1.084   1.082 1.091 1.081 1.088    
M06-2X 1.099 1.082 1.082 1.081 1.085 1.085 1.085 1.084 1.083 1.084 1.081 1.082 1.091 1.081 1.088    
PBEPBE 1.109 1.092 1.092 1.091 1.094 1.094 1.093 1.093 1.092 1.093 1.095 1.091 1.100 1.090 1.098    
PBEPBEultrafine         1.094               1.100 1.090 1.098    
PBE1PBE 1.101 1.083 1.083 1.082 1.086 1.086 1.085 1.085 1.084 1.086   1.084 1.092 1.083 1.090    
HSEh1PBE 1.101 1.083 1.083 1.082 1.086 1.085 1.085 1.085 1.084 1.085   1.083 1.092 1.083 1.090    
TPSSh         1.063   1.063     1.085       1.060      
wB97X-D     1.083   1.086   1.085   1.084     1.083 1.085 1.082   1.082  
B97D3   1.088     1.091   1.090   1.088   1.086 1.087   1.086   1.085 1.085
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 1.105 1.083 1.083 1.086 1.086 1.081 1.081 1.086 1.085 1.083   1.081 1.094 1.080 1.092 1.081  
MP2=FULL 1.105 1.083 1.083 1.086 1.085 1.080 1.080 1.085 1.084 1.081   1.081 1.093 1.075 1.091    
MP3         1.085   1.061                    
MP3=FULL         1.062   1.061                    
MP4                         1.096        
MP4=FULL         1.088               1.096   1.094    
B2PLYP         1.088                        
B2PLYP=FULLultrafine         1.084               1.091 1.078   1.078  
Configuration interaction CID   1.079 1.079 1.081 1.079     1.079                  
CISD   1.079 1.079 1.081 1.079     1.079                  
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   1.087 1.087 1.090 1.087 1.081 1.081 1.087 1.086 1.083   1.082 1.095 1.080 1.093    
QCISD(T)         1.089               1.097   1.095    
Coupled Cluster CCD   1.087 1.087 1.089 1.088 1.081 1.081 1.087 1.085 1.083   1.081 1.095 1.080 1.093    
CCSD         1.087             1.081 1.095 1.080 1.093    
CCSD=FULL         1.087             1.081 1.094 1.075 1.092    
CCSD(T)         1.089                   1.095    
CCSD(T)=FULL         1.088             1.083     1.094    
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 1.074 1.079 1.072 1.076 1.069 1.069     1.072
density functional B1B95 1.097 1.097              
B3LYP 1.091 1.094 1.086 1.088 1.085 1.085     1.082
PBEPBE                 1.091
Moller Plesset perturbation MP2 1.096 1.094 1.090 1.087 1.090 1.090     1.081
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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