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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 1.671
PM6 1.699
composite G2 1.681
G3 1.681
G3B3 1.729
G4 1.719
CBS-Q 1.688

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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 1.777 1.757 1.676 1.796 1.672 1.672 1.682 1.689 1.689 1.658   1.685 1.691 1.660 1.693 1.662 1.674 1.650 1.652 1.650   1.677
ROHF                                 1.674 1.650        
density functional LSDA 1.856   1.725 1.857 1.708 1.708 1.729 1.741 1.741 1.692   1.743 1.732 1.708 1.738 1.713 1.708 1.694 1.699 1.694    
BLYP 1.909 1.904 1.792 1.910 1.769 1.769 1.796 1.805 1.805 1.753   1.808 1.793 1.771 1.800 1.776 1.769 1.757 1.762 1.756 1.763  
B1B95 1.847   1.714 1.847 1.704 1.704 1.722 1.732 1.732 1.691   1.732 1.727 1.700 1.731 1.704 1.706 1.688 1.692 1.687 1.692  
B3LYP 1.865 1.842 1.742 1.869 1.729 1.729 1.750 1.759 1.759 1.714   1.762 1.752 1.728 1.758 1.732 1.730 1.715 1.720 1.714 1.720  
B3LYPultrafine   1.842     1.729 1.729 1.751 1.759       1.762 1.751 1.728 1.758 1.732 1.730 1.715 1.720 1.714 1.720  
B3PW91 1.859 1.831 1.729 1.858 1.717 1.717 1.735 1.745 1.745 1.703   1.746 1.739 1.713 1.744 1.717 1.717 1.701 1.705 1.700 1.705  
mPW1PW91 1.849 1.819 1.719 1.849 1.708 1.708 1.726 1.735 1.735 1.695   1.736 1.730 1.704 1.735 1.708 1.709 1.692 1.696 1.692 1.696  
M06-2X 1.817 1.793 1.732 1.823 1.697 1.697 1.712 1.720 1.720 1.684 1.685 1.721 1.716 1.694 1.720 1.697 1.698 1.683 1.686 1.683 1.686  
PBEPBE 1.894 1.881 1.765 1.894 1.745 1.745 1.769 1.779 1.779 1.731 1.739 1.781 1.769 1.745 1.775 1.750 1.746 1.731 1.736 1.730 1.736  
PBEPBEultrafine   1.880     1.745 1.745 1.769 1.780       1.781 1.769 1.745 1.775 1.750 1.747 1.731 1.737 1.730 1.736  
PBE1PBE 1.846   1.716 1.847 1.706 1.706 1.724 1.733 1.733 1.693   1.734 1.728 1.702 1.733 1.706 1.708 1.690 1.694 1.689 1.694  
HSEh1PBE 1.849 1.822 1.720 1.851 1.709 1.709 1.727 1.737 1.737 1.696   1.738 1.732 1.706 1.736 1.710 1.710 1.693 1.697 1.693 1.697  
TPSSh 1.874 1.848 1.744 1.872 1.729 1.729 1.749 1.758 1.758 1.715   1.759 1.752 1.725 1.756 1.729 1.731 1.713 1.717 1.712    
wB97X-D 1.844 1.811 1.716 1.840 1.707 1.707 1.724 1.732 1.732 1.693   1.734 1.728 1.703 1.734 1.707 1.707 1.691 1.695 1.691 1.695  
B97D3   1.882     1.780   1.795   1.810   1.740 1.803   1.771   1.773           1.752
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 dnf 1.860 1.734 1.908 1.720 1.720 1.746 1.750 1.750 1.702   1.753 1.747 1.707 1.758 1.716 1.726 1.696 1.704 1.695 1.705  
MP2=FULL dnf 1.860 1.733 1.908 1.718 1.718 1.744 1.749 1.749 1.698   1.752 1.746 1.704 1.756 1.710 1.726 1.693 1.699 1.694 1.703  
ROMP2                                 1.726 1.696 1.704 1.695    
MP3         1.710   1.725         1.728 1.734 1.688     1.714 1.677 1.682 1.677    
MP3=FULL   1.848 1.725 1.876 1.707 1.707 1.723 1.729 1.729 1.685   1.727 1.733 1.685 1.733 1.687 1.713 1.674 1.676 1.675    
MP4   1.923     1.731       1.770     1.774 1.763 1.721 1.778 1.735 1.741 1.709 1.723 1.709    
MP4=FULL   1.921     1.728       1.768       1.762 1.718 1.776 1.728 1.740 1.706 1.716 1.708    
B2PLYP 1.876 1.854 1.739 1.889 1.725 1.725 1.751 1.758 1.758 1.710   1.761 1.751 1.721 1.761 1.729 1.729 1.709 1.716 1.708 1.716  
B2PLYP=FULL 1.876 1.854 1.739 1.889 1.725 1.725 1.750 1.757 1.757 1.709   1.761 1.751 1.721 1.760 1.727 1.729 1.708 1.714 1.708 1.716  
B2PLYP=FULLultrafine 1.876 1.854 1.738 1.889 1.724 1.724 1.750 1.757 1.757 1.710   1.761 1.751 1.721 1.760 1.727 1.729 1.708 1.714 1.708 1.716  
Configuration interaction CID   1.804 1.705 1.841 1.692     1.709                 1.694 1.659 1.662 1.659    
CISD   1.809 1.708 1.845 1.694     1.711                 1.696 1.660 1.664 1.660    
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.872 1.737 1.902 1.717 1.717 1.737 1.743 1.743 1.697   1.741 1.744 1.698 1.747 1.704 1.724 1.687 1.693 1.686    
QCISD(T)         1.727     1.761       1.760 1.759 1.711 1.762 1.720 1.737 1.700 1.708 1.699    
QCISD(T)=FULL         1.725   1.749           1.759 1.708 1.760 1.713 1.737 1.696 1.701 1.698    
Coupled Cluster CCD   1.841 1.724 1.873 1.709 1.709 1.726 1.731 1.731 1.688   1.729 1.733 1.689 1.736 1.694 1.714 1.678 1.683 1.678    
CCSD         1.714         1.694   1.737 1.740 1.694 1.742 1.699 1.721 1.683 1.688 1.683 1.689  
CCSD=FULL         1.712         1.689   1.735 1.740 1.691 1.740 1.694 1.720 1.680 1.682 1.681 1.687  
CCSD(T)         1.726 1.726   1.759       1.757 1.757 1.709 1.760 1.718 1.736 1.698 1.706 1.697    
CCSD(T)=FULL         1.723             1.756 1.757 1.706 1.758 1.711 1.735 1.694 1.699 1.696    
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.827 1.689 1.824 1.691 1.829 1.833     1.670
density functional B3LYP 1.895 1.752 1.893 1.754 1.899 1.903     1.721
PBEPBE                 1.732
wB97X-D 1.868 1.729 1.866 1.731 1.869 1.872      
Moller Plesset perturbation MP2 1.985 1.755 1.963 1.756 2.019 1.999     1.717
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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