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

Geometry Comparison

CH3OC2H5 (Ethane, methoxy-)


distance is atom 5 (O) to atom 8 (H)

Experimental bond length is 1.412  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.423
PM6 1.452
composite G2 1.396
G3 1.396
G3B3 1.412
G4 1.409
CBS-Q 1.396

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 1.437 1.437 1.437 1.429 2.041 1.397   1.395 1.396 1.393 1.392 1.396 1.396 1.393 1.400 1.394
density functional LSDA 1.458 1.437 1.437 1.432 1.397 1.397 1.401 1.396 1.397 1.392     1.396 1.396 1.402  
SVWN   1.437     1.397   1.402                  
BLYP 1.497 1.476 1.476 1.474   1.435 1.441 1.435 1.436 1.428     1.433 1.435 1.441  
B3LYP 1.475 1.458 1.458 1.453   1.417 1.421 1.417   1.412 1.415 1.419   1.416    
B3LYPultrafine                           2.067   1.412
B3PW91   1.453 1.453 1.447   1.411 1.414 1.410   1.406     1.410 1.410 1.416  
mPW1PW91   1.449   1.444 1.407 1.408 1.411 1.406 1.407 1.403     1.406 1.406 1.412  
M06-2X         1.408                      
PBEPBE   1.467     1.422 1.422 1.427 1.422 1.424 1.418 1.422   1.421 1.422   1.425
PBEPBEultrafine         2.088                      
PBE1PBE         1.406                      
HSEh1PBE         1.407                      
TPSSh         1.430   1.432             1.428    
Moller Plesset perturbation MP2   1.470 1.470 1.471   1.419 2.068 1.414 1.413     1.416 1.416 1.422 1.429  
MP2=FULL   1.469       1.418 1.423 1.413         1.415 1.418    
MP3         1.417   1.410                  
MP3=FULL         1.426   1.426                  
B2PLYP         1.417                 1.425    
B2PLYP=FULLultrafine         2.072                      
Quadratic configuration interaction QCISD   1.469     1.420     1.414                

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 1.440 1.408 1.439 1.406 1.435 1.435
density functional B3LYP 1.469 1.433 1.466 1.431 1.460 1.459
Moller Plesset perturbation MP2 1.489 1.435 1.485 1.433 1.484 1.484
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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