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

Geometry Comparison

FO (Oxygen monofluoride)


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

Experimental bond length is 1.354  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.310
PM6 1.388
composite G2 1.326
G3 1.326
G3B3 1.354
G4 1.338
CBS-Q 1.314

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 aug-cc-pVQZ
hartree fock HF 2.030 dnf dnf dnf 1.326 1.326 1.329 dnf 1.311 1.309 1.307 1.319 1.323 1.313 1.311 1.318 1.313 1.310
ROHF   1.413 1.413   1.325 1.325 1.327 1.310         1.322 1.313        
density functional LSDA 1.358 1.414 1.414 1.407 1.336 1.336 1.341 1.334 1.334 1.323     1.335 1.331   1.333    
SVWN   1.414         1.341                      
BLYP 1.389 1.450 1.450 1.452 1.381 1.381 1.390 1.382 1.382 1.369     1.383 1.380   1.382    
B1B95 1.357 1.421 1.421 1.414 1.338 1.340 1.346 1.336 1.336 1.328     1.340 1.332   1.335    
B3LYP 1.367 1.430 1.430 1.426 1.354 1.354 1.361 1.351   1.341 1.346 1.356 1.354 1.350 1.349 1.353 1.351 1.348
B3LYPultrafine         1.354                       1.344  
B3PW91   1.424 1.424 1.418 1.344 1.344 1.350 1.340   1.331     1.344 1.339   1.341    
mPW1PW91   1.421   1.413 1.339 1.339 1.344 1.333 1.333 1.326     1.338 1.333   1.336    
M06-2X         1.333                          
PBEPBE   1.439     1.364 1.364 1.371 1.363 1.363 1.351 1.356     1.361     1.361  
PBEPBEultrafine         1.364                          
PBE1PBE         1.337                          
HSEh1PBE         1.339                          
TPSSh         1.352   1.355             1.347        
Moller Plesset perturbation MP2 1.501 1.526 1.526 1.524 1.506 1.506 1.510 1.498 1.498 1.499   1.338 1.501 1.499 1.499 1.507 1.333 1.500
MP2=FULL 1.501 1.526 1.526 1.524 1.506 1.506 1.510 1.498 1.498 1.499   1.338 1.501 1.499 1.499 1.507 1.330 1.499
MP3         1.349   1.350                      
MP3=FULL         1.349   1.353                      
MP4         1.503     1.495           1.343        
B2PLYP         1.357                 1.343        
Configuration interaction CID         1.499     1.327                    
CISD         1.354                          
Quadratic configuration interaction QCISD   1.468     1.381   1.391 1.357         1.375 1.353        
QCISD(T)         1.388     1.365                    
Coupled Cluster CCD         1.502                          
CCSD         1.373     1.349                    
CCSD(T)         1.379 1.379   1.358     1.350   1.374 1.356   1.377 1.359  

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 dnf 1.331 dnf 1.330 dnf dnf
density functional B1B95 1.402 1.348        
B3LYP 1.419 1.367 1.420 1.366 1.422 1.423
Moller Plesset perturbation MP2 1.520 1.508 1.521 1.509 1.354 1.524
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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