return to home page

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

Geometry Comparison

C4H8O2 (Ethyl acetate)


distance is atom 2 (C) to atom 3 (O)

Experimental bond length is 1.345  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.367
PM3 1.364
PM6 1.375
composite G2 1.325
G3 1.325
G3B3 1.348
G4 1.343
CBS-Q 1.324

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1.393 1.352 1.352 1.347 1.325 1.325 1.325 1.324 1.324 1.322 1.323 1.327 1.321 1.327 1.321
density functional LSDA 1.422 1.373 1.373 1.368 1.344 1.344 1.344 1.342 1.342 1.339 1.341 1.344 1.340 1.344 1.340
SVWN   1.373     1.344 1.344 1.344 1.342 1.342 1.339   1.344 1.340 1.344 1.340
BLYP 1.457 1.406 1.406 1.400 1.373 1.373 1.374 1.372 1.372 1.369 1.372 1.375 1.370    
B1B95 1.416 1.372 1.372 1.367 1.343 1.343 1.343 1.341 1.341 1.339 1.341 1.344 1.339 1.344 1.339
B3LYP 1.430 1.383 1.383 1.378 1.353 1.353 1.353 1.351 1.351 1.349 1.351 1.354 1.349 1.353 1.349
B3LYPultrafine         1.353             1.354 1.349 1.353 1.349
B3PW91 1.424 1.378 1.378 1.373 1.348 1.348 1.348 1.347 1.347 1.345 1.346 1.349 1.344    
mPW1PW91 1.418 1.374 1.374 1.369 1.344 1.344 1.344 1.343 1.343 1.341 1.342 1.345 1.341 1.345 1.340
M06-2X 1.410 1.374 1.374 1.367 1.345 1.345 1.345 1.344 1.344 1.342 1.342 1.346 1.341 1.346 1.341
PBEPBE 1.444 1.397 1.397 1.392 1.365 1.365 1.365 1.363 1.363 1.361 1.363 1.366 1.361 1.366 1.361
PBEPBEultrafine         1.364             1.366 1.361 1.366 1.361
PBE1PBE 1.417 1.374 1.374 1.369 1.344 1.344 1.344 1.343 1.343 1.341 1.342 1.345 1.341 1.345 1.341
HSEh1PBE 1.418 1.374 1.374 1.369 1.345 1.345 1.345 1.343 1.343 1.341 1.342 1.346 1.341 1.346 1.341
TPSSh         1.357   1.357           1.352    
Moller Plesset perturbation MP2 1.421 1.396 1.396 1.397 1.358 1.358 1.359 1.353 1.353 1.348 1.353 1.359 1.351 1.363  
MP2=FULL 1.421 1.395 1.395 1.397 1.356 1.356 1.357 1.351 1.352 1.344 1.352 1.358 1.345 1.361  
MP3         1.349   1.352                
MP3=FULL         1.351                    
MP4=FULL   1.402                          
B2PLYP         1.356                    
B2PLYP=FULLultrafine         1.355                    
Configuration interaction CID   1.372 1.372 1.370 1.337     1.332              
CISD   1.373 1.373 1.371 1.337     1.333              
Quadratic configuration interaction QCISD 1.448 1.393 1.393 1.393 1.355 1.355 1.356 1.350 1.351 1.344 1.350 1.356 1.345 1.359  
Coupled Cluster CCD 1.446 1.388 1.388 1.387 1.351 1.351 1.351 1.346 1.346 1.341 1.345 1.352 1.341 1.354  
CCSD         1.353                    
CCSD=FULL         1.351                    

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 1.359 1.334 1.358 1.333 1.352 1.352
density functional B1B95 1.393 1.361 1.392 1.361 1.385 1.385
B3LYP 1.394 1.363 1.393 1.363 1.384 1.384
Moller Plesset perturbation MP2 1.417 1.368 1.414 1.368 1.409 1.409
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.