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

Geometry Comparison

C4H10O (Methyl propyl ether)


distance is atom 9 (O) to atom 10 (C)

Experimental bond length is 1.408  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.423
PM6 1.452
composite G3 1.397
G3B3 1.417
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 1.436 1.437 1.437 1.429 1.397 1.397 1.398 1.395 1.396 1.393 1.393 1.396 1.397 1.394 1.401 1.395
density functional LSDA 1.457 1.439 1.439 1.433 1.397 1.398 1.402 1.397 1.398 1.393     1.397 1.396 1.402  
SVWN   1.439     1.397   1.402                  
BLYP 1.496 1.479 1.479 1.475 1.434 1.435 1.441 1.435 1.437 1.430     1.434 1.436 1.441  
B1B95 1.463 1.452 1.452 1.444 1.406 1.408 1.411 1.407 1.408 1.404     1.407 1.405 1.410  
B3LYP 1.475 1.459 1.459 1.454 1.417 1.418 1.421 1.417   1.413 1.416 1.419 1.417 1.417    
B3LYPultrafine         1.417                     1.412
B3PW91   1.454 1.454 1.448 1.411 1.411 1.414 1.410   1.407     1.411 1.410 1.416  
mPW1PW91   1.450   1.444 1.407 1.408 1.410 1.406 1.408 1.404     1.407   1.412  
M06-2X         1.408                      
PBEPBE   1.468     1.423 1.423 1.427 1.422 1.424 1.419 1.422   1.422 1.423    
PBEPBEultrafine         1.423                      
PBE1PBE         1.407                      
HSEh1PBE         1.407                      
TPSSh         1.429   1.432             1.428    
Moller Plesset perturbation MP2   1.472 1.472 1.472 1.421 1.420 1.415 1.414 1.413     1.416 1.416 1.414    
MP2=FULL         1.419 1.418 1.423 1.412                
MP3         1.417   1.411                  
MP3=FULL         1.425   1.426                  
B2PLYP         1.417                      
B2PLYP=FULLultrafine         1.411                      
Configuration interaction CID         1.406                      
CISD         1.407                      
Quadratic configuration interaction QCISD   1.471                            
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 1.408 1.439 1.407 1.435 1.435
density functional B1B95 1.453 1.418        
B3LYP 1.469 1.433 1.468 1.431 1.460 1.460
Moller Plesset perturbation MP2 1.490 1.435 1.487 1.433 1.486 1.486
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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