return to home page

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

Geometry Comparison

C4H10O (Propane, 2-methoxy-)


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

Experimental bond length is 1.422  Å

Display Options
Switch to bar chart display
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
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
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  
SVWN   1.451     1.414   1.437                  
BLYP 1.501 1.490 1.490 1.494 1.452 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    
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         1.441                      
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         1.441                      
TPSSh         1.426   1.429             1.425    
Moller Plesset perturbation MP2   1.480 1.480 1.487 1.434 1.434 1.426 1.428 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                      
Quadratic configuration interaction QCISD   1.478                            
Coupled Cluster CCD         3.071                      

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 1.453 1.419 1.453 1.418 1.446 1.446
density functional B1B95 1.467 1.430        
B3LYP 1.484 1.445 1.484 1.445 1.473 1.473
Moller Plesset perturbation MP2 1.504 1.448 1.503 1.446 1.498 1.498
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.