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

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
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
density functional LSDA 1.472 1.466 1.466 1.455 1.421 1.421 1.424 1.421 1.422 1.417     1.420 1.420 1.424  
SVWN   1.463     1.421   1.424                  
BLYP 1.508 1.507 1.507 1.499 1.460 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  
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  
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         1.429                      
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         1.429                      
TPSSh         1.437   1.439             1.436    
Moller Plesset perturbation MP2   1.492 1.492 1.493 1.436 1.441 1.447 1.437 1.436 1.435   1.438 1.439 1.430 1.452  
MP2=FULL   1.492     1.435 1.440 1.444 1.435         1.437 1.426    
MP3         1.438   1.431                  
MP3=FULL         1.432   1.432                  
MP4         1.448                      
B2PLYP         1.441                 1.433    
B2PLYP=FULLultrafine         1.441                      
Configuration interaction CID         1.423                      
CISD         1.424                      
Quadratic configuration interaction QCISD   1.477     1.443     1.436 1.436              
Coupled Cluster CCD         1.433                      

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 1.459 1.430 1.457 1.429 1.454 1.454
density functional B1B95 1.469 1.438        
B3LYP 1.487 1.456 1.485 1.455 1.477 1.477
Moller Plesset perturbation MP2 1.507 1.458 1.504 1.456 1.502 1.502
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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