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

Geometry Comparison

F2O (Difluorine monoxide)


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

Experimental bond length is 1.405  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.378
PM6 1.415
composite G2 1.349
G3 1.348
G3B3 1.409
G4 1.386
CBS-Q 1.340

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1.356 1.427 1.427 1.417 1.348 1.349 1.348 1.334 1.334 1.333 1.330 1.339 1.347 1.335 1.333 1.340 1.335
density functional LSDA 1.411 1.466 1.466 1.467 1.395 1.395 1.399 1.397 1.397 1.382     1.397 1.391   1.392  
SVWN   1.466     1.395   1.399                    
BLYP 1.443 1.502 1.502 1.511 1.444 1.444 1.451 1.448 1.448 1.431     1.447 1.442   1.443  
B1B95 1.407 1.465 1.465 1.465 1.390 1.394 1.397 1.392 1.392 1.381     1.397 1.383   1.386  
B3LYP 1.416 1.474 1.474 1.477 1.409 1.409 1.413 1.407   1.396 1.398 1.409 1.411 1.403   1.405 1.403
B3LYPultrafine         1.409   1.413             1.403     1.391
B3PW91   1.468 1.468 1.469 1.398 1.398 1.401 1.395   1.385     1.400 1.391   1.394  
mPW1PW91   1.462   1.462 1.391 1.391 1.393 1.386 1.386 1.378     1.392 1.383   1.386  
M06-2X         1.381                        
PBEPBE   1.491     1.425 1.425 1.431 1.427 1.427 1.413 1.417   1.430 1.422     1.421
PBEPBEultrafine         1.425                        
PBE1PBE         1.389                        
HSEh1PBE         1.391                        
TPSSh         1.401   1.402             1.395      
Moller Plesset perturbation MP2   1.494 1.494 1.521 1.405 1.424 1.431 1.405 1.404     1.412 1.419 1.387   1.422  
MP2=FULL   1.495     1.404 1.423 1.430 1.404         1.419 1.385   1.422  
MP3         1.408   1.396                    
MP3=FULL         1.395   1.397                    
MP4         1.438                 1.418      
B2PLYP         1.414                 1.391      
B2PLYP=FULLultrafine         1.414                        
Configuration interaction CID         1.389                        
CISD         1.392                        
Quadratic configuration interaction QCISD   1.506     1.421   1.426 1.401 1.401       1.419 1.394      
QCISD(T)         1.436                        
Coupled Cluster CCD         1.412               1.408        
CCSD         1.419                        
CCSD(T)         1.435 1.435               1.410      

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 1.398 1.350 1.398 1.350 1.404 1.404
density functional B1B95 1.449 1.398        
B3LYP 1.465 1.416 1.465 1.415 1.469 1.469
Moller Plesset perturbation MP2 1.513 1.431 1.511 1.430 1.520 1.520
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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