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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 daug-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 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    
BLYP 1.443 1.502 1.502 1.511 1.419 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 1.376  
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 1.382  
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     1.454   1.381         1.366 1.369     1.371     1.370  
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   1.463     1.391   1.394             1.384        
TPSSh         1.401   1.402     1.391       1.395        
wB97X-D     1.451   1.383   1.384   1.378     1.380 1.384 1.377     1.376  
B97D3   1.458     1.406   1.407   1.402   1.396 1.427   1.400     1.419 1.419
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   1.494 1.494 1.521 1.405 1.424 1.431 1.387 1.404 1.384   1.412 1.419 1.387   1.422 1.388  
MP2=FULL   1.495     1.404 1.423 1.430 1.404   1.383     1.419 1.385   1.422 1.385  
MP3         1.408   1.396                      
MP3=FULL         1.395   1.397                      
MP4         1.438                 1.418        
B2PLYP         1.399         1.386       1.391     1.391  
B2PLYP=FULLultrafine         1.415               1.415 1.404     1.404  
Configuration interaction CID         1.389                          
CISD         1.392                          
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.506     1.403   1.426 1.401 1.401 1.381     1.419 1.383     1.384  
QCISD(T)         1.436                          
Coupled Cluster CCD         1.398               1.408          
CCSD         1.402         1.380       1.382     1.382  
CCSD=FULL         1.401         1.379       1.379     1.378  
CCSD(T)         1.435 1.435               1.410        
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 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 1.398 1.350 1.398 1.350 1.404 1.404     1.336
density functional B1B95 1.449 1.398              
B3LYP 1.465 1.416 1.465 1.415 1.469 1.469     1.390
PBEPBE                 1.402
Moller Plesset perturbation MP2 1.513 1.431 1.511 1.430 1.520 1.520     1.387
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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