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Geometry Comparison

CH3OCHO (methyl formate)


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

Experimental bond length is 1.437  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.413
PM6 1.452
composite G2 1.419
G3 1.419
G3B3 1.441
G4 1.433
CBS-Q 1.419

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 1.438 1.455 1.455 1.449 1.419 1.420 1.421 1.418 1.419 1.416 1.416 1.419 1.420 1.417 1.423 1.417   1.418
density functional BLYP 1.508 1.507 1.507 1.499 1.448 1.460 1.466 1.461 1.463 1.456     1.460 1.461 1.466      
B1B95 1.471 1.472 1.472 1.463 1.428 1.430 1.433 1.430 1.431 1.427     1.429 1.428 1.432 1.425    
B3LYP 1.483 1.482 1.482 1.474 1.441 1.440 1.444 1.440   1.437 1.439 1.442 1.428 1.440 1.437 1.441    
B3LYPultrafine         1.441   1.445             1.441   1.436    
B3PW91   1.476 1.476 1.467 1.433 1.433 1.436 1.433   1.430     1.433 1.432 1.437 1.430    
mPW1PW91   1.471   1.463 1.429 1.429 1.432 1.428 1.430 1.426     1.429 1.428 1.433      
M06-2X     1.470   1.429         1.424 1.428     1.427   1.427    
PBEPBE   1.493     1.447 1.447 1.451 1.447 1.449 1.444 1.446   1.434 1.447   1.448    
PBEPBEultrafine         1.447                          
PBE1PBE         1.428                          
HSEh1PBE   1.471     1.429   1.432             1.429        
TPSSh         1.437   1.439     1.434       1.436        
wB97X-D     1.459   1.427   1.430   1.428     1.429 1.430 1.427   1.427    
B97D3   1.496     1.449   1.454   1.451   1.448 1.452   1.450   1.451   1.451
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   1.492 1.492 1.493 1.436 1.441 1.447 1.431 1.436 1.428   1.438 1.439 1.436 1.452 1.432    
MP2=FULL   1.492     1.435 1.440 1.444 1.435   1.425     1.437 1.426   1.427    
MP3         1.438   1.431                      
MP3=FULL         1.432   1.432                      
MP4         1.448                          
B2PLYP         1.435         1.431       1.433   1.441    
B2PLYP=FULLultrafine         1.441               1.439 1.438   1.439 1.440  
Configuration interaction CID         1.423                          
CISD         1.424                          
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   1.477     1.437     1.436 1.436 1.428       1.429   1.431    
Coupled Cluster CCD         1.434                          
CCSD         1.436         1.428       1.428   1.430    
CCSD=FULL         1.434         1.425       1.424   1.425    
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 1.459 1.430 1.457 1.429 1.454 1.454     1.418
density functional B1B95 1.469 1.438              
B3LYP 1.487 1.456 1.485 1.455 1.477 1.477     1.435
PBEPBE                 1.439
Moller Plesset perturbation MP2 1.507 1.458 1.504 1.456 1.502 1.502     1.430
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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