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Geometry Comparison

C4H10O (Ethoxy ethane)


distance is atom 2 (C) to atom 4 (C)

Experimental bond length is 1.517  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.517
PM6 1.519
composite G3 1.516
G3B3 1.520
G4 1.521

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 aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.542 1.526 1.526 1.514 1.516 1.516   1.514 1.515 1.516 1.513 1.514 1.514 1.513 1.515 1.513     1.513
density functional BLYP 1.569 1.541 1.541 1.532 1.530 1.530 1.531 1.528 1.529 1.531     1.529 1.525 1.529        
B1B95 1.545 1.522 1.522 1.512 1.511 1.511 1.511 1.508 1.509 1.511     1.509 1.506 1.508 1.515   dnf  
B3LYP 1.556 1.529 1.529 1.520 1.520 1.519 1.520 1.517   1.520 1.515 1.515 1.518 1.515   1.522      
B3LYPultrafine         1.520                 1.515   1.518      
B3PW91   1.525 1.525 1.516 1.516 1.515 1.515 1.512   1.515     1.514 1.511 1.514        
mPW1PW91   1.523   1.513 1.513 1.513 1.513 1.510 1.511 1.513     1.511   1.512        
M06-2X     1.528   1.516           1.513                
PBEPBE   1.532     1.522 1.521 1.521 1.518 1.519 1.521 1.517   1.520 1.517          
PBEPBEultrafine         1.522                            
PBE1PBE         1.513                            
HSEh1PBE   1.522     1.513   1.512             1.508          
TPSSh         1.521   1.524     1.524     1.519 1.522          
wB97X-D     1.526   1.521   1.521   1.519     1.519 1.521 1.518   1.518 dnf    
B97D3   1.531     1.525   1.526   1.525   1.524 1.519   1.523   1.518 dnf   1.518
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 aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2   1.535 1.535 1.528 1.519 1.512 1.512 1.520 1.516     1.511 1.519 1.517   1.517      
MP2=FULL         1.518 1.511 1.511 1.513           1.512          
MP3         1.517   1.520                        
MP3=FULL         1.520   1.519                        
B2PLYP         1.517                 1.519          
B2PLYP=FULLultrafine         1.516               1.517 1.511   1.511      
Configuration interaction CID         1.512                            
CISD         1.512                            
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 aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.541                                  
Coupled Cluster CCD         1.521                            
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 aug-cc-pVQZ daug-cc-pVDZ 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 1.532 1.530 1.527 1.525 1.521 1.521     1.519
density functional B1B95 1.534 1.531              
B3LYP 1.542 1.539 1.535 1.532 1.527 1.528     1.521
PBEPBE                 1.523
Moller Plesset perturbation MP2 1.555 1.535 1.546 1.526 1.543 1.542     1.517
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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