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

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
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
density functional LSDA 1.456 1.426 1.426                          
SVWN   1.411     1.377   1.379                  
BLYP 1.489 1.451 1.451 1.447 1.412 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    
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         1.388                      
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         1.386                      
TPSSh         1.393   1.395             1.391    
Moller Plesset perturbation MP2 1.458 1.444 1.444 1.443 1.399 1.397 1.401   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         1.403                      
Configuration interaction CID         1.385                      
CISD         1.386                      
Quadratic configuration interaction QCISD   1.444     1.405                      
Coupled Cluster CCD         1.397                      

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 1.421 1.392 1.420 1.391 1.416 1.415
density functional B1B95 1.429          
B3LYP 1.450 1.417 1.449 1.416 1.441 1.441
Moller Plesset perturbation MP2 1.469 1.419 1.465 1.417 1.462 1.462
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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