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

Geometry Comparison

C4H10O (Ethoxy ethane)


distance is atom 1 (O) to atom 2 (C)

Experimental bond length is 1.411  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.420
PM6 1.449
composite G3 1.396
G3B3 1.416
G4 1.408

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 1.435 1.436 1.436 1.429 1.396 1.396   1.395 1.395 1.392 1.392 1.396 1.396 1.393 1.400 1.394
density functional LSDA 1.456 1.437 1.437 1.432 1.397 1.397 1.401 1.397 1.398 1.392     1.396 1.396 1.401  
SVWN   1.437     1.397   1.401                  
BLYP 1.495 1.476 1.476 1.473 1.433 1.434 1.440 1.434 1.436 1.427     1.432 1.435 1.440  
B1B95 1.462 1.451 1.451 1.444 1.405 1.407 1.411 1.406 1.407 1.403     1.406 1.404 1.409  
B3LYP 1.474 1.458 1.458 1.453 1.416 1.417 1.421 1.416   1.411 1.415 1.419 1.415 1.416    
B3LYPultrafine         1.416                 1.416   1.412
B3PW91   1.453 1.453 1.447 1.410 1.411 1.414 1.410   1.406     1.410 1.409 1.415  
mPW1PW91   1.449   1.443 1.407 1.407 1.410 1.406 1.407 1.403     1.406   1.411  
M06-2X         1.408                      
PBEPBE   1.466     1.422 1.423 1.427 1.422 1.423 1.417 1.421   1.421 1.422    
PBEPBEultrafine         1.422                      
PBE1PBE         1.406                      
HSEh1PBE         1.406                      
TPSSh         1.473   1.474             1.470    
Moller Plesset perturbation MP2   1.471 1.471 1.472 1.470 1.420 1.425 1.415 1.414     1.417 1.416 1.464    
MP2=FULL         1.469 1.418 1.423 1.414           1.459    
MP3         1.417   1.464                  
MP3=FULL         1.466   1.465                  
B2PLYP         1.417                 1.466    
B2PLYP=FULLultrafine         1.417                      
Configuration interaction CID         1.406                      
CISD         1.407                      
Quadratic configuration interaction QCISD   1.469                            
Coupled Cluster CCD         1.418                      

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 1.407 1.439 1.406 1.435 1.435
density functional B1B95 1.453 1.417        
B3LYP 1.469 1.431 1.466 1.430 1.460 1.460
Moller Plesset perturbation MP2 1.490 1.435 1.487 1.433 1.485 1.485
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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