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Geometry Comparison

C3H3NO (Oxazole)


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

Experimental bond length is 1.370  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.414
PM3 1.396
PM6 1.401
composite G2 1.354
G3 1.354
G3B3 1.371
G4 1.367
CBS-Q 1.352

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 daug-cc-pVTZ
hartree fock HF 1.376 1.390 1.390 1.384 1.355 1.354 1.355 1.352 1.352 1.351   1.353 1.354 1.352 1.358 1.352 1.352
density functional LSDA   1.394     1.360 1.360 1.362 1.358 1.358 1.356   1.359 1.360 1.358 1.362 1.358  
BLYP 1.424 1.415 1.415 1.411 1.384 1.384 1.386 1.383 1.383 1.380   1.384 1.384 1.382      
B1B95 1.397 1.396 1.396 1.390 1.360 1.360 1.361 1.358 1.359 1.357   1.360 1.359 1.358 1.362 1.359  
B3LYP 1.409 1.403 1.403 1.399 1.371 1.371 1.372 1.369 1.370 1.367   1.370 1.371 1.369 1.373 1.369  
B3LYPultrafine   1.403     1.371 1.371 1.373 1.369       1.370 1.371 1.369 1.373 1.369  
B3PW91 1.403 1.400 1.400 1.395 1.365 1.366 1.367 1.364 1.364 1.363   1.365 1.365 1.364      
mPW1PW91 1.400 1.398 1.398 1.392 1.362 1.363 1.364 1.361 1.361 1.360   1.362 1.362 1.361 1.365 1.361  
M06-2X 1.394 1.399 1.401 1.391 1.362 1.362 1.363 1.361 1.361 1.359 1.358 1.362 1.361 1.361 1.364 1.361  
PBEPBE 1.415 1.410 1.410 1.405 1.376 1.376 1.378 1.374 1.375 1.373 1.363 1.376 1.376 1.374 1.378 1.375  
PBEPBEultrafine   1.410     1.376 1.376 1.378 1.374       1.376 1.376 1.374 1.378 1.375  
PBE1PBE 1.398 1.398 1.398 1.392 1.362 1.362 1.364 1.360 1.361 1.359   1.362 1.362 1.360 1.365 1.361  
HSEh1PBE 1.399 1.398 1.398 1.392 1.363 1.363 1.364 1.361 1.362 1.360   1.362 1.362 1.361 1.365 1.361  
TPSSh   1.408 1.408 1.401 1.372 1.372 1.373 1.370       1.371 1.372 1.370 1.374 1.370  
wB97X-D     1.396   1.363   1.364   1.361     1.362 1.364 1.360   1.361  
B97D3   1.412     1.378   1.380   1.377   1.376 1.380   1.376   1.378 1.378
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 1.405 1.414 1.414 1.413 1.361 1.370 1.373 1.356 1.365 1.363   1.367 1.369 1.365 1.377 1.356  
MP2=FULL 1.404 1.414 1.414 1.413 1.370 1.369 1.372 1.364 1.364 1.360   1.366 1.368 1.361 1.376 1.362  
MP3         1.369   1.370         1.364 1.367 1.362      
MP3=FULL         1.367   1.369         1.363 1.367 1.358      
MP4   1.434     1.381       1.375     1.378 1.379 1.374 1.388 1.376  
MP4=FULL   1.433     dnf       1.373       1.377 1.370 1.386 1.370  
B2PLYP 1.407 1.408 1.408 1.404 1.371 1.371 1.374 1.369 1.369 1.367   1.370 1.371 1.369 1.376 1.370  
B2PLYP=FULL 1.407 1.408 1.408 1.404 1.371 1.371 1.373 1.369 1.369 1.366   1.370 1.371 1.368 1.375 1.368  
B2PLYP=FULLultrafine         1.372               1.371 1.368   1.368  
Configuration interaction CID   1.402 1.402 1.400 1.361     1.356                  
CISD   1.404 1.404 1.401 1.362     1.357                  
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.415 1.415 1.414 1.375 1.374 1.376 1.370 1.369 1.367   1.371 1.374 1.368 1.381 1.369  
QCISD(T)         1.380             1.377 1.378 1.373      
QCISD(T)=FULL         1.379   1.381           1.377 1.369 1.386 dnf  
Coupled Cluster CCD   1.410 1.410 1.409 1.370 1.369 1.371 1.364 1.364 1.362   1.365 1.368 1.363 1.376 1.364  
CCSD         1.373             1.369 1.372 1.366      
CCSD=FULL         1.372             1.368 1.371 1.362 1.378 dnf  
CCSD(T)         1.379             1.376 1.378 1.373      
CCSD(T)=FULL         1.378             1.375 1.377 1.368      
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 daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.391 1.362 1.390 1.362 1.388 1.388     1.352
density functional B3LYP 1.414 1.382 1.414 1.383 1.402 1.402     1.369
PBEPBE                 1.374
Moller Plesset perturbation MP2 1.424 1.381 1.421 1.379 1.420 1.420     1.365
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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