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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 1.589
G3 1.589
G3B3 1.650
G4 1.636
CBS-Q 1.593

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 1.796 1.673 1.601 1.699 1.579 1.579 1.578 1.579 1.579 1.554   1.573 1.591 1.549 1.581 1.549 1.580 1.543 1.543 1.543   1.677
ROHF                                 1.580 1.543        
density functional LSDA 1.877   1.674 1.805 1.642 1.642 1.647 1.662 1.662 1.616   1.652 1.662 1.620 1.651 1.619 1.643 1.609 1.609 1.610    
BLYP 1.936 1.867 1.746 1.910 1.701 1.701 1.708 1.730 1.730 1.674   1.715 1.726 1.678 1.709 1.676 1.705 1.667 1.665 1.667 1.664  
B1B95 1.864   1.653 1.768 1.626 1.626 1.628 1.638 1.638 1.603   1.629 1.643 1.601 1.632 1.600 1.629 1.593 1.592 1.593 1.592  
B3LYP 1.883 1.779 1.682 1.793 1.650 1.650 1.654 1.667 1.667 1.626   1.656 1.669 1.627 1.657 1.625 1.653 1.618 1.616 1.618 1.616  
B3LYPultrafine   1.779     1.651 1.651 1.654 1.667       1.656 1.669 1.626 1.657 1.625 1.653 1.617 1.616 1.617 1.616  
B3PW91 1.875 1.766 1.669 1.783 1.639 1.639 1.641 1.653 1.653 1.616   1.642 1.656 1.614 1.645 1.613 1.641 1.605 1.604 1.605 1.604  
mPW1PW91 1.865 1.753 1.658 1.770 1.630 1.630 1.632 1.642 1.642 1.607   1.632 1.646 1.605 1.636 1.604 1.632 1.597 1.596 1.597 1.595  
M06-2X 1.838 1.724 1.732 1.744 1.615 1.615 1.616 1.624 1.624 1.595 1.586 1.616 1.629 1.593 1.621 1.593 1.617 1.586 1.586 1.587 1.586  
PBEPBE 1.920 1.840 1.717 1.893 1.677 1.677 1.682 1.702 1.702 1.653 1.642 1.688 1.700 1.654 1.685 1.652 1.681 1.643 1.642 1.644 1.641  
PBEPBEultrafine   1.840     1.677 1.677 1.683 1.702       1.688 1.701 1.653 1.686 1.652 1.681 1.643 1.641 1.643 1.641  
PBE1PBE 1.862   1.656 1.770 1.628 1.628 1.630 1.641 1.641 1.606   1.631 1.645 1.604 1.635 1.603 1.631 1.596 1.595 1.596 1.595  
HSEh1PBE 1.864 1.754 1.659 1.773 1.631 1.631 1.633 1.644 1.644 1.608   1.634 1.648 1.606 1.637 1.606 1.633 1.598 1.597 1.598 1.597  
TPSSh 1.892 1.789 1.687 1.803 1.654 1.654 1.657 1.670 1.670 1.631   1.659 1.673 1.629 1.661 1.628 1.657 1.620 1.619 1.620    
wB97X-D 1.872 1.753 1.660 1.769 1.630 1.630 1.631 1.642 1.642 1.606   1.631 1.646 1.604 1.635 1.603 1.631 1.596 1.594 1.596 1.594  
B97D3   1.882     1.780   1.795   1.810   1.638 1.803   1.771   1.773           1.646
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 1.770 1.667 1.791 1.637 1.637 1.641 1.644 1.644 1.610   1.635 1.657 1.605 1.648 1.606 1.643 1.598 1.598 1.597 1.598  
MP2=FULL dnf 1.770 1.667 1.791 1.635 1.635 1.639 1.644 1.644 1.604   1.634 1.657 1.603 1.646 1.602 1.643 1.595 1.595 1.595 1.596  
ROMP2                                 1.643 1.598 1.599 1.598    
MP3         1.632   1.633         1.627 1.650 1.595     1.636 1.587 1.587 1.587    
MP3=FULL   1.784 1.665 1.798 1.629 1.629 1.631 1.635 1.635 1.596   1.626 1.650 1.593 1.635 1.591 1.635 1.585 1.584 1.585    
MP4   1.825     1.650       1.666     1.654 1.677 1.619 1.664 1.621 1.661 1.611 1.613 1.611    
MP4=FULL   1.824     1.647       1.665       1.676 1.617 1.661 1.617 1.659 1.609 1.609 1.610    
B2PLYP 1.906 1.773 1.674 1.793 1.644 1.644 1.649 1.659 1.659 1.619   1.648 1.664 1.618 1.654 1.618 1.648 1.609 1.609 1.609 1.609  
B2PLYP=FULL 1.906 1.773 1.674 1.793 1.643 1.643 1.648 1.659 1.659 1.618   1.648 1.664 1.617 1.653 1.617 1.648 1.609 1.608 1.609 1.608  
B2PLYP=FULLultrafine 1.907 1.773 1.674 1.793 1.644 1.643 1.648 1.659 1.659 1.617   1.648 1.664 1.617 1.653 1.617 1.648 1.608 1.608 1.609 1.608  
Configuration interaction CID   1.732 1.639 1.752 1.608     1.606                 1.609 1.561 1.560 1.561    
CISD   1.733 1.640 1.755 1.609     1.608                 1.611 1.562 1.561 1.562    
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   1.787 1.674 1.810 1.637 1.637 1.641 1.645 1.645 1.606   1.635 1.659 1.600 1.645 1.600 1.644 1.592 1.592 1.592    
QCISD(T)         1.650     1.664       1.652 1.677 1.615 1.661 1.615 1.660 1.607 1.607 1.606    
QCISD(T)=FULL         1.647   1.652           1.676 1.613 1.659 1.611 1.659 1.604 1.603 1.605    
Coupled Cluster CCD   1.779 1.665 1.794 1.631 1.631 1.632 1.635 1.635 1.600   1.626 1.649 1.593 1.636 1.593 1.635 1.586 1.586 1.586    
CCSD         1.635         1.603   1.631 1.655 1.597 1.641 1.596 1.640 1.590 1.589 1.589 1.589  
CCSD=FULL         1.632         1.597   1.630 1.654 1.595 1.639 1.593 1.639 1.587 1.585 1.587 1.586  
CCSD(T)         1.649 1.649   1.661       1.649 1.674 1.613 1.658 1.613 1.658 1.605 1.605 1.604    
CCSD(T)=FULL         1.645             1.648 1.673 1.610 1.656 1.610 1.657 1.602 1.602 1.603    
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 1.715 1.584 1.708 1.582 1.708 1.702     1.568
density functional B3LYP 1.809 1.662 1.801 1.661 1.813 1.806     1.632
PBEPBE                 1.648
wB97X-D 1.787 1.640 1.780 1.639 1.790 1.779      
Moller Plesset perturbation MP2 1.795 1.654 1.790 1.651 1.786 1.790     1.717
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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