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

Geometry Comparison

ClF3 (Chlorine trifluoride)


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

Experimental bond length is 1.597  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.683
PM3 1.672
PM6 1.628
composite G2 1.579
G3 1.579
G3B3 1.651
G4 1.608
CBS-Q 1.581

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 cc-pCVDZ cc-pCVTZ
hartree fock HF 1.795 1.673 1.601 1.699 1.579 1.579 1.578 1.579 1.579 1.554 1.543 1.573 1.591 1.549 1.581 1.549 1.543 1.588 1.544
density functional LSDA 1.877 1.793 1.674 1.804 1.642 1.642 1.647 1.662 1.662 1.614     1.662 1.619 1.651        
SVWN   1.793     1.642   1.647                        
BLYP 1.936 1.867 1.746   1.701 1.701 1.708 1.730 1.730 1.673     1.726 1.678 1.709        
B1B95 1.870 1.757 1.659 1.775 1.626 1.631 1.632 1.645 1.645 1.608     1.649 1.602 1.632        
B3LYP 1.882 1.779 1.682 1.793 1.651 1.650 1.654 1.667   1.625 1.617 1.656 1.670 1.627 1.657 1.625 1.618 1.666 1.618
B3LYPultrafine         1.651   1.654             1.626   1.610      
B3PW91   1.766 1.669 1.783 1.639 1.639 1.641 1.653   1.615     1.656 1.614 1.645        
mPW1PW91   1.753   1.770 1.630 1.630 1.632 1.642 1.642 1.606     1.646 1.605 1.636        
M06-2X         1.615                            
PBEPBE   1.837   1.894 1.677 1.677 1.681 1.701 1.702 1.652 1.642   1.699 1.654   1.651      
PBEPBEultrafine         1.677                            
PBE1PBE         1.628                            
HSEh1PBE         1.631                            
TPSSh         1.652   1.656             1.639          
Moller Plesset perturbation MP2   1.770 1.667 1.791 1.639 1.637 1.647 1.644 1.644     1.635 1.657 1.622 1.648   1.598 1.653 1.598
MP2=FULL   1.770     1.638 1.635 1.639 1.644         1.657 1.620 1.646   1.595 1.652 1.596
MP3         1.632   1.633                        
MP3=FULL         1.632   1.635                        
MP4         1.649                 1.620          
B2PLYP         1.644                 1.632          
B2PLYP=FULLultrafine         1.644                            
Configuration interaction CID         1.608                            
CISD         1.609                            
Quadratic configuration interaction QCISD   1.787     1.637     1.645 1.646                    
Coupled Cluster CCD         1.631                         1.645 1.586
CCSD         1.636                            
CCSD(T)         1.649                         1.669 1.605
CCSD(T)=FULL                                   1.668 1.604

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 1.715 1.584 1.708 1.582 1.708 1.702
density functional B1B95 1.790 1.641        
B3LYP 1.809 1.662 1.801 1.661 1.813 1.807
Moller Plesset perturbation MP2 1.795   1.790 1.651 1.788 1.789
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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