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

Geometry Comparison

CH3OCH3 (Dimethyl ether)


distance is atom 1 (O) to atom 2 (C)

Experimental bond length is 1.411  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.405
PM6 1.439
composite G2 1.391
G3 1.391
G3B3 1.410
G4 1.404
CBS-Q 1.391

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 1.434 1.433 1.433 1.423 1.391 1.392 1.393 1.389 1.391 1.388 1.388 1.388 1.391 1.391 1.389 1.388 1.396 1.389 1.390
density functional LSDA 1.452 1.431 1.431 1.424 1.390 1.391 1.395 1.389 1.390 1.386       1.389 1.389   1.395    
SVWN   1.431     1.390   1.395                        
BLYP 1.491 1.471 1.471 1.466 1.426 1.427 1.433 1.427 1.429 1.422       1.425 1.427   1.433    
B1B95 1.459 1.446 1.446 1.437 1.399 1.401 1.405 1.400 1.401 1.398       1.399 1.399   1.404    
B3LYP 1.470 1.453 1.453 1.446 1.410 1.410 1.415 1.409   1.406 1.409 1.409 1.412 1.409 1.410   1.416 1.411 1.409
B3LYPultrafine         1.410   1.415               1.410     1.406  
B3PW91   1.448 1.448 1.440 1.404 1.404 1.408 1.403   1.400       1.403 1.403   1.409    
mPW1PW91   1.444   1.436 1.400 1.401 1.404 1.399 1.401 1.397       1.399 1.399   1.405    
M06-2X         1.402                            
PBEPBE   1.461     1.414 1.415 1.420 1.414 1.416 1.411 1.414 1.415   1.413 1.415     1.417 1.415
PBEPBEultrafine         1.415   1.420                        
PBE1PBE         1.400                            
HSEh1PBE         1.400                            
TPSSh         1.408   1.411               1.407        
Moller Plesset perturbation MP2   1.467 1.467 1.466 1.409 1.414 1.419 1.409 1.408 1.406   1.407 1.411 1.410 1.402   1.424 1.412 1.415
MP2=FULL   1.466     1.407 1.412 1.418 1.408           1.409 1.399        
MP3         1.412   1.406                        
MP3=FULL         1.406   1.407                        
MP4         1.419                            
B2PLYP         1.411                   1.404        
B2PLYP=FULLultrafine         1.410                            
Configuration interaction CID         1.405                            
CISD   1.455     1.406 1.404                          
Quadratic configuration interaction QCISD   1.467     1.415 1.414 1.419 1.409 1.409         1.411          
QCISD(T)         1.418                            
Coupled Cluster CCD         1.414                 1.408          
CCSD         1.415                            
CCSD(T)         1.418 1.417 1.421                        

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 1.433 1.402 1.432 1.401 1.429 1.429
density functional B1B95 1.444 1.411        
B3LYP 1.460 1.425 1.459 1.424 1.452 1.452
Moller Plesset perturbation MP2 1.482 1.430 1.478 1.428 1.477 1.477
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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