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

Geometry Comparison

CH2C(CH3)OCH3 (1-Propene, 2-methoxy-)


distance is atom 1 (C) to atom 5 (O)

Experimental bond length is 1.416  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.408
PM6 1.452
composite G3 1.402
G3B3 1.420
G4 1.416
CBS-Q 1.401

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 1.437 1.443 1.443 1.433 1.402 1.402 1.404 1.400 1.402 1.398 1.398 1.423 1.402 1.399 1.406 1.400
density functional LSDA 1.459 1.438 1.438 1.431 1.399 1.400 1.403 1.399 1.401 1.395     1.399 1.399 1.404  
SVWN   1.448     1.399   1.424                  
BLYP 1.497 1.482 1.482 1.475 1.438 1.438 1.444 1.439 1.442 1.433     1.437 1.439 1.444  
B1B95 1.462 1.452 1.452 1.444 1.408 1.410 1.413 1.410 1.411 1.407     1.409 1.408 1.413  
B3LYP 1.473 1.462 1.462 1.454 1.420 1.421 1.425 1.421   1.416 1.419 1.434 1.420      
B3LYPultrafine         1.420                     1.418
B3PW91   1.456 1.456 1.447 1.414 1.414 1.417 1.413   1.410     1.413 1.413 1.418  
mPW1PW91   1.451   1.443 1.410 1.411 1.413 1.410 1.411 1.407     1.410   1.415  
M06-2X         1.428                      
PBEPBE   1.469     1.425 1.426 1.430 1.426 1.427 1.422 1.425   1.425 1.426    
PBEPBEultrafine         1.425                      
PBE1PBE         1.409                      
HSEh1PBE         1.428                      
TPSSh         1.420   1.422             1.419    
Moller Plesset perturbation MP2   1.478 1.478 1.476 1.427 1.425 1.421 1.422 1.421 1.417   1.431 1.422      
MP2=FULL         1.425 1.423 1.428 1.420                
MP3         1.422   1.416                  
MP3=FULL         1.416                      
B2PLYP         1.433                 1.418    
B2PLYP=FULLultrafine         1.418                      
Configuration interaction CID         1.412                      
CISD         1.412                      
Quadratic configuration interaction QCISD   1.476                            
Coupled Cluster CCD         1.423                      

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 1.437 1.415 1.437 1.412 1.438 1.438
density functional B1B95 1.450 1.418        
B3LYP 1.468 1.435 1.466 1.435 1.459 1.459
Moller Plesset perturbation MP2 1.491 1.440 1.489 1.440 1.487 1.487
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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