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

Geometry Comparison

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


distance is atom 5 (O) to atom 10 (C)

Experimental bond length is 1.353  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.395
PM6 1.374
composite G3 1.363
G3B3 1.378
G4 1.372
CBS-Q 1.362

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 1.410 1.392 1.392 1.390 1.363 1.363 1.362 1.361 1.361 1.358 1.355 1.349 1.363 1.357 1.364 1.357
density functional LSDA 1.412 1.385 1.385 1.388 1.360 1.360 1.362 1.358 1.358 1.354     1.359 1.356 1.361  
SVWN   1.367     1.360   1.354                  
BLYP 1.449 1.420 1.420 1.425 1.393 1.393 1.396 1.392 1.392 1.386     1.392 1.390 1.395  
B1B95 1.421 1.396 1.396 1.398 1.367 1.369 1.370 1.367 1.367 1.363     1.368 1.363 1.368  
B3LYP 1.431 1.404 1.404 1.407 1.378 1.378 1.379 1.376   1.371 1.372 1.359 1.377      
B3LYPultrafine         1.378                     1.374
B3PW91   1.399 1.399 1.401 1.372 1.372 1.373 1.370   1.366     1.371 1.368 1.373  
mPW1PW91   1.395   1.398 1.369 1.369 1.369 1.367 1.367 1.363     1.368   1.370  
M06-2X         1.357                      
PBEPBE   1.410     1.382 1.382 1.384 1.381 1.381 1.377 1.378   1.382 1.379    
PBEPBEultrafine         1.382                      
PBE1PBE         1.368                      
HSEh1PBE         1.356                      
TPSSh         1.378   1.379             1.375    
Moller Plesset perturbation MP2   1.423 1.423 1.430 1.384 1.384 1.379 1.376 1.376 1.371   1.359 1.380      
MP2=FULL         1.382 1.382 1.384 1.375                
MP3         1.383   1.377                  
MP3=FULL         1.376                      
B2PLYP         1.360                 1.373    
B2PLYP=FULLultrafine         1.376                      
Configuration interaction CID         1.372                      
CISD         1.373                      
Quadratic configuration interaction QCISD   1.426                            
Coupled Cluster CCD         1.385                      

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 1.386 1.376 1.387 1.371 1.394 1.394
density functional B1B95 1.407 1.375        
B3LYP 1.421 1.388 1.423 1.390 1.411 1.411
Moller Plesset perturbation MP2 1.447 1.393 1.447 1.394 1.440 1.440
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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