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

Geometry Comparison

ClF3 (Chlorine trifluoride)


distance is atom 1 (Cl) to atom 3 (F)

Experimental bond length is 1.697  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.683
PM3 1.672
PM6 1.699
composite G2 1.672
G3 1.672
G3B3 1.729
G4 1.699
CBS-Q 1.677

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 1.777 1.757 1.676 1.796 1.672 1.672 1.682 1.689 1.689 1.657 1.653 1.685 1.691 1.660 1.693 1.661 1.650 1.687 1.650
density functional LSDA 1.856 1.839 1.725 1.858 1.708 1.708 1.730 1.741 1.741 1.692     1.732 1.709 1.738        
SVWN   1.838     1.708   1.729                        
BLYP 1.909 1.904 1.792   1.769 1.769 1.796 1.805 1.805 1.753     1.793 1.771 1.800        
B1B95 1.852 1.822 1.719 1.851 1.704 1.708 1.726 1.737 1.737 1.695     1.731 1.700 1.731        
B3LYP 1.866 1.842 1.742 1.869 1.729 1.729 1.750 1.759   1.715 1.721 1.762 1.751 1.728 1.758 1.732 1.715 1.747 1.714
B3LYPultrafine         1.729   1.751             1.728   1.710      
B3PW91   1.831 1.729 1.858 1.716 1.717 1.735 1.745   1.703     1.739 1.713 1.744        
mPW1PW91   1.819   1.849 1.708 1.708 1.726 1.735 1.735 1.695     1.730 1.704 1.735        
M06-2X         1.697                            
PBEPBE   1.882   1.894 1.745 1.745 1.769 1.779 1.779 1.731 1.739   1.770 1.744   1.750      
PBEPBEultrafine         1.745                            
PBE1PBE         1.706                            
HSEh1PBE         1.709                            
TPSSh         1.729   1.741             1.725          
Moller Plesset perturbation MP2   1.860 1.734 1.908 1.722 1.720 1.739 1.750 1.750     1.753 1.747 1.713 1.758   1.696 1.742 1.695
MP2=FULL   1.860     1.721 1.718 1.744 1.749         1.746 1.711 1.756   1.693 1.741 1.693
MP3         1.710   1.715                        
MP3=FULL         1.713   1.724                        
MP4         1.731                 1.722          
B2PLYP         1.725                 1.722          
B2PLYP=FULLultrafine         1.724                            
Configuration interaction CID         1.692                            
CISD         1.694                            
Quadratic configuration interaction QCISD   1.872     1.717     1.743 1.743                    
Coupled Cluster CCD         1.709                         1.727 1.678
CCSD         1.714                            
CCSD(T)         1.726                         1.751 1.697
CCSD(T)=FULL                                   1.750 1.695

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 1.827 1.689 1.824 1.691 1.829 1.833
density functional B1B95 1.876 1.729        
B3LYP 1.895 1.752 1.893 1.754 1.899 1.903
Moller Plesset perturbation MP2 1.985   1.963 1.756 2.014 2.000
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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