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

Geometry Comparison

ClFO3 (Perchloryl fluoride)


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

Experimental bond length is 1.598  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.690
PM6 1.613
composite G3 1.579
G3B3 1.679
G4 1.608
CBS-Q 1.582

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 1.683 1.676 1.574   1.579 1.579 1.583 1.582 1.582 1.542 1.534 1.579 1.599 1.545 1.593 1.546 1.533
density functional LSDA 1.960 1.826 1.648 1.884 1.661 1.661 1.685 1.695 1.695 1.624     1.692 1.648 1.706    
SVWN   1.826     1.661   1.686                    
BLYP 2.059 1.917 1.722 1.972 1.736 1.736 1.777 1.781 1.781 1.704     1.771 1.733 1.798    
B1B95 1.973 1.815 1.642 1.873 1.648 1.654 1.673 1.681 1.681 1.619     1.684 1.627 1.685    
B3LYP 1.990 1.840 1.667 1.896 1.679 1.679 1.705 1.713   1.644 1.647 1.716 1.712 1.665     1.641
B3LYPultrafine         1.679                 1.664   1.618  
B3PW91   1.827 1.653 1.885 1.665 1.665 1.685 1.693   1.629     1.695 1.646 1.704    
mPW1PW91   1.808   1.867 1.653 1.653 1.670 1.678 1.679 1.617     1.682 1.632 1.689    
M06-2X         1.629                        
PBEPBE         1.705 1.705 1.737 1.744 1.744 1.673 1.679   1.739 1.696      
PBEPBEultrafine         1.705                        
PBE1PBE         1.650                        
HSEh1PBE         1.653                        
TPSSh         1.681   1.693             1.673      
Moller Plesset perturbation MP2   1.891 1.668 2.054 1.682 1.684 1.716 1.714 1.714     1.717 1.722 1.665     1.626
MP2=FULL         1.679 1.680 1.712 1.711           1.663     1.623
MP3         1.645   1.658                    
MP3=FULL         1.656   1.665                    
B2PLYP         1.680                 1.669      
B2PLYP=FULLultrafine         1.679                        
Configuration interaction CID         1.616                        
CISD         1.616                        
Quadratic configuration interaction QCISD   1.850             1.667                
Coupled Cluster CCD         1.646                        
CCSD         1.650                        
CCSD(T)         1.671                        

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 1.708 1.596 1.704 1.594 1.705 1.706
density functional B1B95 1.918 1.687        
B3LYP 1.937 1.719 1.935 1.719 1.949 1.951
Moller Plesset perturbation MP2   1.745 2.241 1.744   2.248
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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