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Geometry Comparison

C3H8O2 (Methane, dimethoxy-)


distance is atom 1 (C) to atom 4 (O)

Experimental bond length is 1.382  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.418
PM3 1.405
PM6 1.433
composite G2 1.375
G3 1.375
G3B3 1.392
G4 1.388
CBS-Q 1.374

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 1.431 1.410 1.410 1.402 1.375 1.376 1.376 1.374 1.374 1.372 1.377 1.374 1.375 1.373 1.373 1.373 1.373
density functional BLYP 1.489 1.451 1.451 1.447 1.404 1.412 1.416 1.411 1.423 1.418     1.411 1.411 1.426    
B1B95 1.456 1.425 1.425 1.418 1.385 1.387 1.389 1.386 1.386 1.383     1.386 1.383 1.388    
B3LYP 1.468 1.433 1.433 1.427 1.395 1.396 1.398 1.394 1.396 1.400 1.401 1.396 1.404 1.402   1.391  
B3LYPultrafine         1.395                     1.399  
B3PW91 1.460 1.428 1.428 1.421 1.390 1.390 1.392 1.389 1.398 1.395     1.390 1.388 1.401    
mPW1PW91 1.456 1.432 1.424 1.425 1.387 1.395 1.397 1.393 1.394 1.392     1.395   1.398    
M06-2X     1.426   1.388           1.385            
PBEPBE 1.474 1.441     1.402 1.412 1.414 1.410 1.412 1.408 1.409   1.412 1.410      
PBEPBEultrafine         1.402                        
PBE1PBE         1.386                        
HSEh1PBE   1.424     1.386   1.388             1.385      
TPSSh         1.393   1.395     1.390       1.391      
wB97X-D     1.411   1.385   1.386   1.384     1.384 1.386 1.383   1.383  
B97D3   1.442     1.402   1.405   1.402   1.399 1.402   1.400   1.402 1.402
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 1.458 1.444 1.444 1.443 1.393 1.397 1.401 1.387 1.400 1.397   1.393 1.395 1.399      
MP2=FULL         1.397 1.403 1.399 1.398 1.398                
MP3         1.401   1.390                    
MP3=FULL         1.390   1.390                    
B2PLYP         1.395                 1.388      
B2PLYP=FULLultrafine         1.395               1.394 1.391   1.392  
Configuration interaction CID         1.385                        
CISD         1.386                        
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   1.444     1.405                        
Coupled Cluster CCD         1.397                        
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 1.421 1.392 1.420 1.391 1.416 1.415     1.373
density functional B1B95 1.429                
B3LYP 1.450 1.417 1.449 1.416 1.441 1.441     1.390
PBEPBE                 1.394
Moller Plesset perturbation MP2 1.469 1.419 1.465 1.417 1.462 1.462     1.386
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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