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

Geometry Comparison

C4H10O (Methyl propyl ether)


distance is atom 1 (C) to atom 9 (O)

Experimental bond length is 1.413  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.402
PM6 1.436
composite G3 1.391
G3B3 1.409
G4 1.403
CBS-Q 1.390

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 1.432 1.432 1.432 1.423 1.391 1.391 1.393 1.389 1.390 1.388 1.387 1.391 1.391 1.388 1.395 1.389
density functional LSDA 1.450 1.431 1.431 1.424 1.390 1.390 1.394 1.389 1.391 1.385     1.389 1.389 1.394  
SVWN   1.431     1.390   1.394                  
BLYP 1.489 1.471 1.471 1.465 1.426 1.426 1.432 1.426 1.428 1.421     1.424 1.427 1.432  
B1B95 1.457 1.445 1.445 1.436 1.399 1.401 1.404 1.400 1.401 1.397     1.399 1.398 1.403  
B3LYP 1.469 1.453 1.453 1.445 1.409 1.410 1.414 1.409   1.405 1.408 1.412 1.408 1.409    
B3LYPultrafine         1.409                     1.406
B3PW91   1.448 1.448 1.439 1.404 1.404 1.407 1.403   1.400     1.402 1.403 1.408  
mPW1PW91   1.444   1.436 1.400 1.401 1.404 1.399 1.401 1.397     1.399   1.404  
M06-2X         1.402                      
PBEPBE   1.460     1.414 1.415 1.419 1.414 1.416 1.411 1.414   1.413 1.415    
PBEPBEultrafine         1.414                      
PBE1PBE         1.399                      
HSEh1PBE         1.400                      
TPSSh         1.428   1.430             1.426    
Moller Plesset perturbation MP2   1.467 1.467 1.467 1.417 1.415 1.411 1.410 1.410     1.412 1.411 1.409    
MP2=FULL         1.415 1.413 1.418 1.409                
MP3         1.412   1.406                  
MP3=FULL         1.425   1.425                  
B2PLYP         1.411                      
B2PLYP=FULLultrafine         1.406                      
Configuration interaction CID         1.402                      
CISD         1.402                      
Quadratic configuration interaction QCISD   1.466                            
Coupled Cluster CCD         1.414                      

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 1.432 1.401 1.432 1.401 1.429 1.429
density functional B1B95 1.443 1.409        
B3LYP 1.459 1.423 1.457 1.423 1.451 1.451
Moller Plesset perturbation MP2 1.482 1.430 1.479 1.428 1.478 1.478
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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