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Geometry Comparison

C3H8O2 (Methane, dimethoxy-)


distance is atom 4 (O) to atom 6 (C)

Experimental bond length is 1.432  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.418
PM3 1.404
PM6 1.430
composite G2 1.393
G3 1.393
G3B3 1.408
G4 1.405
CBS-Q 1.392

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 1.433 1.435 1.435 1.426 1.393 1.393 1.395 1.391 1.393 1.390 1.396 1.393 1.392 1.391 1.392 1.391 1.392
density functional BLYP 1.490 1.473 1.473 1.468 1.419 1.429 1.435 1.429 1.443 1.435     1.427 1.430 1.445    
B1B95 1.458 1.448 1.448 1.439 1.401 1.403 1.407 1.403 1.403 1.400     1.401 1.400 1.406    
B3LYP 1.470 1.456 1.456 1.449 1.412 1.412 1.417 1.411 1.413 1.417 1.420 1.415 1.421 1.421   1.408  
B3LYPultrafine         1.412                     1.416  
B3PW91 1.462 1.451 1.451 1.443 1.406 1.406 1.410 1.405 1.416 1.412     1.404 1.405 1.419    
mPW1PW91 1.457 1.458 1.447 1.448 1.402 1.412 1.415 1.410 1.412 1.408     1.411   1.415    
M06-2X     1.449   1.405           1.403            
PBEPBE 1.474 1.462     1.417 1.428 1.432 1.427 1.429 1.424 1.426   1.426 1.427      
PBEPBEultrafine         1.417                        
PBE1PBE         1.402                        
HSEh1PBE   1.446     1.402   1.406             1.402      
TPSSh         1.410   1.412     1.407       1.409      
wB97X-D     1.431   1.401   1.404   1.401     1.401 1.404 1.400   1.401  
B97D3   1.465     1.418   1.423   1.419   1.418 1.421   1.418   1.420 1.420
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 1.460 1.471 1.471 1.471 1.411 1.418 1.423 1.406 1.419 1.417   1.415 1.413 1.419      
MP2=FULL         1.417 1.423 1.421 1.418 1.418                
MP3         1.422   1.407                    
MP3=FULL         1.408   1.409                    
B2PLYP         1.414                 1.406      
B2PLYP=FULLultrafine         1.413               1.410 1.410   1.413  
Configuration interaction CID         1.404                        
CISD         1.404                        
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   1.469     1.426                        
Coupled Cluster CCD         1.416                        
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 1.441 1.410 1.441 1.410 1.437 1.437     1.391
density functional B1B95 1.446                
B3LYP 1.471 1.435 1.470 1.435 1.462 1.462     1.407
PBEPBE                 1.411
Moller Plesset perturbation MP2 1.491 1.440 1.489 1.438 1.487 1.487     1.405
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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