return to home page

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

Geometry Comparison

ClFO3 (Perchloryl fluoride)


distance is atom 2 (Cl) to atom 3 (O)

Experimental bond length is 1.400  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.453
PM6 1.420
composite G3 1.402
G3B3 1.454
G4 1.412
CBS-Q 1.399

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 cc-pV(T+d)Z
hartree fock HF 2.358 2.301 1.408   1.402 1.402 1.401 1.392 1.392 1.373 1.364 1.406 1.411 1.379 1.418 1.380 1.366
density functional LSDA 1.762 1.621 1.451 1.659 1.450 1.450 1.451 1.443 1.443 1.418     1.462 1.426 1.467    
SVWN   1.621     1.450   1.451                    
BLYP 1.827 1.674 1.491 1.715 1.486 1.486 1.490 1.482 1.482 1.450     1.501 1.460 1.506    
B1B95 1.785 1.626 1.442 1.670 1.435 1.438 1.439 1.430 1.430 1.409     1.450 1.413 1.451    
B3LYP 1.806 1.642 1.458 1.687 1.454 1.454 1.455 1.447   1.421 1.409 1.460 1.466 1.429     1.410
B3LYPultrafine         1.454                 1.429   1.417  
B3PW91   1.630 1.449 1.673 1.445 1.445 1.445 1.437   1.414     1.456 1.421 1.461    
mPW1PW91   1.624   1.669 1.438 1.438 1.439 1.430 1.430 1.409     1.450 1.416 1.455    
M06-2X         1.432                        
PBEPBE         1.469 1.469 1.471 1.464 1.464 1.438 1.426   1.482 1.446      
PBEPBEultrafine         1.469                        
PBE1PBE         1.437                        
HSEh1PBE         1.438                        
TPSSh         1.455   1.455             1.441      
Moller Plesset perturbation MP2   1.587 1.444 1.624 1.446 1.442 1.445 1.429 1.429     1.444 1.449 1.430     1.404
MP2=FULL         1.445 1.441 1.444 1.428           1.428     1.400
MP3         1.431   1.439                    
MP3=FULL         1.438   1.439                    
B2PLYP         1.453                 1.439      
B2PLYP=FULLultrafine         1.453                        
Configuration interaction CID         1.418                        
CISD         1.420                        
Quadratic configuration interaction QCISD   1.679             1.431                
Coupled Cluster CCD         1.433                        
CCSD         1.442                        
CCSD(T)         1.453                        

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 2.423 1.425 2.385 1.422 2.548 2.511
density functional B1B95 1.689 1.461        
B3LYP 1.717 1.480 1.709 1.477 1.702 1.694
Moller Plesset perturbation MP2   1.467 1.639 1.464   1.621
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.