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Geometry Comparison

CH3OCHO (methyl formate)


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

Experimental bond length is 1.334  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.356
PM6 1.370
composite G2 1.317
G3 1.317
G3B3 1.342
G4 1.334
CBS-Q 1.316

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 aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 1.388 1.344 1.344 1.337 1.316 1.317 1.315 1.314 1.315 1.314 1.310 1.313 1.318 1.312 1.318 1.312   1.312
density functional BLYP 1.452 1.398 1.398 1.389 1.351 1.362 1.362 1.360 1.361 1.358     1.364 1.358 1.363      
B1B95 1.414 1.365 1.365 1.359 1.333 1.335 1.335 1.333 1.333 1.332     1.336 1.329 1.334 1.326    
B3LYP 1.425 1.372 1.372 1.367 1.342 1.342 1.342 1.340   1.339 1.336 1.340 1.351 1.338 1.350 1.338    
B3LYPultrafine         1.342   1.342             1.339   1.334    
B3PW91   1.368 1.368 1.362 1.338 1.338 1.338 1.336   1.335     1.339 1.334 1.339 1.331    
mPW1PW91   1.364   1.358 1.334 1.334 1.334 1.332 1.332 1.331     1.335 1.330 1.335      
M06-2X     1.364   1.335         1.328 1.330     1.328   1.328    
PBEPBE   1.386     1.354 1.354 1.354 1.352 1.352 1.351 1.348   1.363 1.350   1.350    
PBEPBEultrafine         1.354                          
PBE1PBE         1.334                          
HSEh1PBE   1.364     1.334   1.334             1.331        
TPSSh         1.340   1.340     1.336       1.336        
wB97X-D     1.352   1.332   1.332   1.329     1.329 1.332 1.328   1.328    
B97D3   1.386     1.353   1.353   1.351   1.347 1.350   1.349   1.349   1.349
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 aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   1.385 1.385 1.385 1.341 1.347 1.348 1.336 1.342 1.332   1.342 1.348 1.340 1.352 1.335    
MP2=FULL   1.384     1.340 1.345 1.347 1.340   1.329     1.347 1.330   1.330    
MP3         1.339   1.335                      
MP3=FULL         1.334   1.335                      
MP4         1.352                          
B2PLYP         1.338         1.333       1.334   1.339    
B2PLYP=FULLultrafine         1.343               1.345 1.338   1.338 1.338  
Configuration interaction CID         1.337                          
CISD         1.338                          
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 aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.391     1.340     1.340 1.341 1.331       1.332   1.332    
Coupled Cluster CCD         1.337                          
CCSD         1.339         1.330       1.330   1.331    
CCSD=FULL         1.338         1.326       1.327   1.326    
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 aug-cc-pCVTZ 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 1.349 1.326 1.348 1.325 1.342 1.342     1.312
density functional B1B95 1.372 1.345              
B3LYP 1.382 1.354 1.381 1.353 1.372 1.372     1.333
PBEPBE                 1.341
Moller Plesset perturbation MP2 1.403 1.358 1.401 1.357 1.395 1.395     1.334
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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