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Geometry Comparison

C4H10O (Propane, 2-methoxy-)


distance is atom 5 (O) to atom 14 (C)

Experimental bond length is 1.422  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.423
PM6 1.450
composite G3 1.409
G3B3 1.432
G4 1.421
CBS-Q 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 daug-cc-pVTZ
hartree fock HF 1.442 1.444 1.444 1.442 1.409 1.409 1.411 1.408 1.408 1.405 1.405 1.437 1.410 1.406 1.413 1.407 1.407
density functional LSDA 1.462 1.451 1.451 1.452 1.413 1.414 1.418 1.414 1.415 1.408     1.415 1.414 1.419    
BLYP 1.501 1.490 1.490 1.494 1.438 1.452 1.459 1.453 1.454 1.446     1.453 1.453 1.459    
B1B95 1.469 1.461 1.461 1.460 1.419 1.422 1.426 1.422 1.422 1.417     1.422 1.419 1.425    
B3LYP 1.480 1.469 1.469 1.470 1.432 1.432 1.437 1.433   1.427 1.431 1.446 1.433 1.432   1.433  
B3LYPultrafine         1.432                     1.425  
B3PW91   1.464 1.464 1.463 1.425 1.426 1.429 1.426   1.421     1.427 1.425 1.431    
mPW1PW91   1.459   1.458 1.421 1.422 1.425 1.421 1.422 1.417     1.422   1.427    
M06-2X     1.459   1.441                        
PBEPBE   1.479     1.439 1.440 1.445 1.440 1.441 1.435 1.439   1.440 1.440      
PBEPBEultrafine         1.439                        
PBE1PBE         1.421                        
HSEh1PBE   1.463     1.441   1.442             1.444      
TPSSh         1.426   1.429     1.430       1.425      
wB97X-D     1.455   1.427   1.430   1.427     1.427 1.430 1.425   1.426  
B97D3   1.469     1.442   1.445   1.442   1.440 1.442   1.441   1.441  
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   1.480 1.480 1.487 1.430 1.434 1.426 1.426 1.427     1.443 1.431        
MP2=FULL         1.433 1.432 1.437 1.427                  
MP3         1.429   1.421                    
MP3=FULL         1.420   1.422                    
B2PLYP         1.445                 1.428      
B2PLYP=FULLultrafine         1.423                        
Configuration interaction CID         1.418                        
CISD         1.419                        
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.478                              
Coupled Cluster CCD         3.071                        
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 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 1.453 1.419 1.453 1.418 1.446 1.446     1.417
density functional B1B95 1.467 1.430              
B3LYP 1.484 1.445 1.484 1.445 1.473 1.473     1.436
PBEPBE                 1.441
Moller Plesset perturbation MP2 1.504 1.448 1.503 1.446 1.498 1.498     1.429
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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