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

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
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
density functional LSDA 1.417 1.366 1.366 1.358 1.333 1.333 1.333 1.330 1.331 1.329     1.335 1.329 1.334  
SVWN   1.362     1.333   1.333                  
BLYP 1.452 1.398 1.398 1.389 1.361 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  
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  
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         1.335                      
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         1.334                      
TPSSh         1.340   1.340             1.336    
Moller Plesset perturbation MP2   1.385 1.385 1.385 1.341 1.347 1.348 1.341 1.342 1.338   1.342 1.348 1.334 1.352  
MP2=FULL   1.384     1.340 1.345 1.347 1.340         1.347 1.330    
MP3         1.339   1.335                  
MP3=FULL         1.334   1.335                  
MP4         1.352                      
B2PLYP         1.343                 1.334    
B2PLYP=FULLultrafine         1.343                      
Configuration interaction CID         1.337                      
CISD         1.338                      
Quadratic configuration interaction QCISD   1.391     1.345     1.340 1.341              
Coupled Cluster CCD         1.349                      

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 1.349 1.326 1.348 1.325 1.342 1.342
density functional B1B95 1.372 1.345        
B3LYP 1.382 1.354 1.381 1.353 1.372 1.372
Moller Plesset perturbation MP2 1.403 1.358 1.401 1.357 1.395 1.395
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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