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

Geometry Comparison

CH2CHOCHCH2 (Vinyl ether)


distance is atom 1 (O) to atom 2 (C)

Experimental bond length is 1.389  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.382
PM3 1.370
PM6 1.378
composite G2 1.352
G3 1.352
G3B3 1.365
G4 1.360
CBS-Q 1.351

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 1.396 1.381 1.381 1.377 1.352 1.352 1.351 1.349 1.350 1.347 1.346 1.349 1.352 1.347 1.354 1.348
density functional LSDA 1.407 1.382 1.382 1.380 1.354 1.354 1.356 1.352 1.352 1.348   1.352 1.354 1.350 1.356  
SVWN   1.382     1.354 1.354 1.356 1.352 1.352 1.348     1.354 1.350 1.356  
BLYP 1.441 1.414 1.414 1.413 1.384 1.385 1.387 1.383 1.384 1.379   1.384 1.384 1.382 1.386  
B1B95 1.410 1.390 1.390 1.386 1.359 1.359 1.360 1.358 1.358 1.355   1.357 1.359 1.356 1.361  
B3LYP 1.422 1.397 1.397 1.396 1.369 1.369 1.370 1.368 1.368 1.364 1.364 1.368 1.369 1.366 1.371  
B3LYPultrafine         1.369               1.369 1.365 1.371 1.362
B3PW91 1.416 1.393 1.393 1.391 1.364 1.364 1.365 1.362 1.362 1.359   1.362 1.364 1.360 1.365  
mPW1PW91 1.412 1.390 1.390 1.387 1.361 1.361 1.361 1.359 1.359 1.356   1.359 1.360 1.357 1.362  
M06-2X 1.408 1.395 1.395 1.388 1.363 1.363 1.364 1.362 1.362 1.358   1.361 1.363 1.360 1.364  
PBEPBE 1.429 1.406 1.406 1.403 1.375 1.375 1.377 1.374 1.374 1.370 1.369 1.374 1.375 1.372 1.377  
PBEPBEultrafine         1.375               1.375 1.372 1.378  
PBE1PBE 1.410 1.390 1.390 1.387 1.360 1.360 1.361 1.358 1.359 1.356   1.358 1.360 1.357 1.362  
HSEh1PBE 1.411 1.390 1.390 1.387 1.361 1.361 1.361 1.359 1.359 1.356   1.359 1.360 1.357 1.362  
TPSSh         1.395   1.395             1.393    
Moller Plesset perturbation MP2 1.417 1.413 1.413 1.417 1.375 1.374 1.376 1.368 1.367 1.363   1.368 1.371 1.365 1.379  
MP2=FULL 1.417 1.413 1.413 1.417 1.373 1.372 1.374 1.366 1.366 1.359   1.367 1.370 1.360 1.377  
MP3         1.372   1.393                  
MP3=FULL         1.394   1.392                  
MP4                         1.377      
MP4=FULL         1.378               1.376   1.384  
B2PLYP         1.370                      
B2PLYP=FULLultrafine         1.370                      
Configuration interaction CID   1.399 1.399 1.399 1.362     1.356                
CISD   1.400 1.400 1.400 1.363     1.357                
Quadratic configuration interaction QCISD   1.416 1.416 1.418 1.377 1.376 1.377 1.370 1.369 1.365   1.370 1.374 1.365 1.381  
QCISD(T)         1.379               1.377   1.385  
Coupled Cluster CCD   1.413 1.413 1.415 1.374 1.373 1.374 1.367 1.367 1.363   1.367 1.371 1.363 1.378  
CCSD         1.376             1.369 1.373 1.364 1.379  
CCSD=FULL         1.374             1.367 1.372 1.359 1.378  
CCSD(T)         1.379                   1.384  
CCSD(T)=FULL         1.377             1.372     1.383  

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 1.360 1.386 1.360 1.380 1.380
density functional B1B95 1.397 1.369        
B3LYP 1.409 1.380 1.409 1.381 1.398 1.398
Moller Plesset perturbation MP2 1.431 1.384 1.430 1.384 1.424 1.424
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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