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

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
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
density functional LSDA 1.459 1.450 1.450                          
SVWN   1.432     1.392   1.397                  
BLYP 1.490 1.473 1.473 1.468 1.428 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    
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         1.405                      
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         1.402                      
TPSSh         1.410   1.412             1.409    
Moller Plesset perturbation MP2 1.460 1.471 1.471 1.471 1.419 1.418 1.423   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         1.422                      
Configuration interaction CID         1.404                      
CISD         1.404                      
Quadratic configuration interaction QCISD   1.469     1.426                      
Coupled Cluster CCD         1.416                      

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 1.441 1.410 1.441 1.410 1.437 1.437
density functional B1B95 1.446          
B3LYP 1.471 1.435 1.470 1.435 1.462 1.462
Moller Plesset perturbation MP2 1.491 1.440 1.489 1.438 1.487 1.487
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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