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IV.D.1. (XII.C.1.)

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
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
density functional LSDA 1.537 1.509 1.509 1.501 1.501 1.500 1.500 1.496 1.497 1.499     1.499 1.494 1.499  
SVWN   1.509     1.500   1.500                  
BLYP 1.569 1.541 1.541 1.532 1.531 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  
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    
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         1.516                      
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         1.513                      
TPSSh         1.524   1.524             1.522    
Moller Plesset perturbation MP2   1.535 1.535 1.528 1.519 1.512 1.512 1.515 1.516     1.511 1.519 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                      
Configuration interaction CID         1.512                      
CISD         1.512                      
Quadratic configuration interaction QCISD   1.541                            
Coupled Cluster CCD         1.517                      

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.532 1.530 1.527 1.525 1.521 1.521
density functional B1B95 1.534 1.531        
B3LYP 1.542 1.539 1.535 1.532 1.527 1.528
Moller Plesset perturbation MP2 1.555 1.535 1.546 1.526 1.543 1.542
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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