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

Geometry Comparison

ClF (Chlorine monofluoride)


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

Experimental bond length is 1.628  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.582
PM6 1.639
composite G2 1.613
G3 1.613
G3B3 1.664
G4 1.632
CBS-Q 1.616

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 cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 1.678 1.689 1.636 1.709 1.613 1.613 1.614 1.618 1.619 1.594 1.586 1.609 1.627 1.590 1.585 1.620 1.590 1.585 1.617 1.584 1.625 1.584
density functional LSDA 1.736 1.741 1.673 1.757 1.645 1.645 1.652 1.663 1.663 1.622     1.660 1.629   1.656     1.636 1.620    
SVWN   1.741     1.645   1.652                              
BLYP 1.770 1.786 1.724 1.802 1.695 1.695 1.704 1.717 1.717 1.673     1.710 1.680   1.706     1.666 1.650    
B1B95 1.731 1.736 1.674 1.755 1.643 1.646 1.651 1.662 1.662 1.627     1.662 1.626   1.652     1.637 1.618    
B3LYP 1.742 1.753 1.692 1.770 1.664 1.664 1.670 1.681   1.643 1.642 1.671 1.679 1.648 1.644 1.674 1.649 1.644 1.649 1.641 1.678 1.641
B3LYPultrafine         1.664                       1.635          
B3PW91   1.742 1.681 1.760 1.652 1.652 1.657 1.668   1.633     1.667 1.635   1.661     1.642 1.624    
mPW1PW91   1.734   1.753 1.646 1.646 1.650 1.660 1.660 1.626     1.661 1.628   1.655     1.638 1.620    
M06-2X         1.637                           1.635 1.617    
PBEPBE   1.768     1.674 1.674 1.682 1.694 1.694 1.654 1.654   1.690 1.659     1.660   1.655 1.651    
PBEPBEultrafine         1.674                                  
PBE1PBE         1.644                                  
HSEh1PBE         1.646                           1.639 1.620    
TPSSh         1.647   1.650             1.634                
Moller Plesset perturbation MP2   1.758 1.690 1.785 1.646 1.661 1.670 1.673 1.673     1.664 1.679 1.628 1.630 1.677 1.638 1.630 1.682 1.629 1.674 1.629
MP2=FULL   1.758     1.645 1.659 1.668 1.672         1.679 1.627 1.627 1.675       1.627 1.674 1.627
MP3         1.659   1.645                         1.621    
MP3=FULL         1.644   1.646                              
MP4         1.672     1.689           1.648         1.682 1.641    
B2PLYP         1.662                 1.632                
Configuration interaction CID         1.649     1.654                       1.612    
CISD         1.651                           1.643 1.613    
Quadratic configuration interaction QCISD   1.776     1.665   1.671 1.677 1.677       1.685 1.634         1.652 1.628    
QCISD(T)         1.674     1.689                     1.684 1.639    
Coupled Cluster CCD         1.660     1.669         1.678           1.649 1.621 1.674 1.622
CCSD         1.664     1.675                     1.652 1.623    
CCSD(T)   1.787     1.673 1.673 1.679 1.689 1.689   1.642   1.695 1.645   1.685 1.646   1.683 1.638 1.691 1.637
CCSD(T)=FULL         1.671               1.694 1.642   1.683 1.642   1.682 1.635 1.690 1.635

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B1B95 1.767 1.655        
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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