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Geometry Comparison

C4H8O2 (1,3-Dioxane)


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

Experimental bond length is 1.393  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.412
PM3 1.407
PM6 1.427
composite G2 1.384
G3 1.384
G3B3 1.407
G4 1.399
CBS-Q 1.384

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 1.433 1.420 1.420 1.415 1.384 1.385   1.382 1.383 1.381   1.383 1.384 1.381 1.380 1.388 1.382 1.381 1.382
density functional LSDA 1.458 1.428 1.428 1.425 1.391 1.392 1.394 1.390 1.390 1.387     1.391 1.389   1.394      
BLYP 1.495 1.465 1.465 1.462 1.414 1.426 1.429 1.425 1.426 1.421     1.425 1.424          
B1B95 1.458 1.434 1.434 1.429 1.395 1.396 1.397 1.394 1.394 1.392     1.395 1.393   1.398 1.394    
B3LYP 1.473 1.445 1.445 1.441 1.407 1.408 1.410 1.406 1.407 1.403   1.401 1.407 1.405 1.404 1.410 1.406 1.404  
B3LYPultrafine         1.407                       1.401    
B3PW91 1.465 1.440 1.440 1.435 1.401 1.402 1.403 1.400 1.401 1.397     1.401 1.399          
mPW1PW91 1.460 1.436 1.436 1.431 1.398 1.398 1.399 1.396 1.397 1.394     1.397 1.395          
M06-2X     dnf   1.395           1.395                
PBEPBE 1.481 1.455 1.455 1.451 1.415 1.415 1.417 1.413 1.414 1.411 1.820   1.414 1.413          
PBE1PBE         1.397                            
HSEh1PBE   1.421     1.394   1.396             1.392          
TPSSh         1.404   1.406     1.406       1.402          
wB97X-D     1.420   1.395   1.396   1.394     1.394 1.396 1.392     1.393    
B97D3   1.431     1.406   1.408   1.405   1.403 1.415   1.404     1.414   1.413
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.462 1.456 1.456 1.458 1.408 1.409 1.412 1.402 1.403 1.400   1.398 1.406 1.397   1.416 1.405    
MP2=FULL 1.462 1.456 1.456 1.458 1.408 1.407 1.411 1.402 1.402 1.396     1.405 1.393   1.415      
MP3         1.405   1.401                        
MP3=FULL         1.400   1.401                        
B2PLYP         1.401                 1.403          
B2PLYP=FULLultrafine         1.407               1.406 1.402     1.404    
Configuration interaction CID   1.437 1.437 1.435 1.394     1.388                      
CISD   1.438 1.438 1.436 1.394     1.388                      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.455 1.455 1.455 1.409 1.408 1.411 1.402         1.406            
Coupled Cluster CCD   1.450 1.450 1.451 1.407 1.405 1.408 1.400         1.403            
CCSD         1.408                            
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 1.426 1.394 1.425 1.393 1.422 1.422     1.381
density functional B3LYP 1.456 1.420 1.454 1.419 1.448 1.448     1.399
PBEPBE                 1.404
Moller Plesset perturbation MP2 1.476 1.422 1.472 1.420 1.471 1.471     1.396
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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