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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 AM1 1.647
PM3 1.583
PM6 1.639
composite G2 1.613
G3 1.613
G3B3 1.664
G3MP2 1.613
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 daug-cc-pVTZ
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 1.589
ROHF   1.689 1.636 1.710 1.613 1.613 1.614 1.619 1.619   1.586 1.609 1.627 1.590 1.585 1.620 1.590 1.585     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 1.657 1.622  
BLYP 1.770 1.786 1.724 1.802 1.664 1.695 1.704 1.717 1.717 1.673 1.675 1.706 1.710 1.680   1.706 1.682   1.666 1.650 1.709 1.673  
B1B95 1.731 1.736 1.674 1.755 1.643 1.646 1.651 1.662 1.662 1.627 dnf 1.648 1.662 1.626   1.652 1.622   1.637 1.618 1.656 1.619  
B3LYP 1.742 1.753 1.692 1.770 1.664 1.664 1.670 1.681 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   1.754     1.664 1.664 1.670 1.681   1.643 1.642 1.671 1.679 1.647   1.673 1.635       1.677 1.640  
B3PW91 1.736 1.742 1.681 1.760 1.652 1.652 1.657 1.668 1.668 1.633 1.630 1.657 1.667 1.635   1.661 1.628   1.642 1.624 1.665 1.628  
mPW1PW91 1.729 1.734 1.673 1.753 1.646 1.646 1.650 1.660 1.660 1.626 1.623 1.650 1.661 1.628   1.655 1.629   1.638 1.620 1.659 1.621  
M06-2X 1.709 1.720 1.662 1.736 1.637 1.637 1.641 1.650 1.650 1.618 1.615 1.642 1.651 1.620   1.646 1.620   1.635 1.617 1.649 1.617  
PBEPBE 1.758 1.768 1.703 1.785 1.674 1.674 1.682 1.694 1.694 1.654 1.654 1.684 1.690 1.659   1.685 1.660   1.655 1.651 1.688 1.651  
PBEPBEultrafine   1.769     1.674 1.674 1.682 1.694   1.653 1.654 1.683 1.690 1.658   1.684 1.660       1.688 1.650  
PBE1PBE 1.727 1.672 1.672 1.752 1.644 1.644 1.649 1.659 1.659 1.625 1.622 1.649 1.660 1.627   1.654 1.628       1.658 1.620  
HSEh1PBE 1.729 1.736 1.674 1.754 1.646 1.646 1.651 1.662 1.662 1.627 1.624 1.652 1.662 1.629   1.656 1.630   1.639 1.620 1.660 1.622  
TPSSh 1.746 1.753 1.692 1.770 1.647 1.663 1.650 1.679 1.679 1.633 1.641 1.668 1.679 1.634 1.642 1.672 1.646 1.642     1.676 1.639  
wB97X-D 1.730 1.733 1.655 1.750 1.636 1.646 1.638 1.660 1.643 1.626 1.623 1.638 1.638 1.623 1.624 1.655 1.623 1.624     1.659 1.621  
B97D3 1.762 1.768 1.703 1.786 1.674 1.674 1.681 1.692 1.692 1.653 1.651 1.681 1.689 1.656 1.652 1.683 1.657 1.653     1.687 1.648 1.656
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 1.719 1.758 1.690 1.785 1.646 1.661 1.670 1.649 1.673 1.630 1.633 1.664 1.679 1.628 1.630 1.677 1.629 1.630 1.682 1.629 1.676 1.629  
MP2=FULL 1.719 1.758 1.690 1.785 1.645 1.659 1.668 1.672 1.673 1.626 1.632 1.664 1.679 1.627 1.627 1.675 1.627 1.627   1.627 1.675 1.627  
MP3         1.659   1.645       1.625 1.656 1.677 1.629           1.621 1.673 1.622  
MP3=FULL   1.759 1.690 1.780 1.644 1.657 1.646 1.667 1.667 1.631 1.623 1.655 1.676 1.627   1.667 1.626       1.672 1.620  
MP4   1.779     1.672     1.689 1.689   1.647 1.678 1.693 1.648   1.689 1.652   1.682 1.641 1.690 1.640  
MP4=FULL   1.779     1.670       1.688   1.645   1.692 1.645   1.687 1.647       1.689 1.639  
B2PLYP 1.730 1.753 1.689 1.775 1.646 1.662 1.669 1.678 1.678 1.631 1.639 1.668 1.679 1.632   1.675 1.633   1.667 1.636 1.676 1.636  
B2PLYP=FULL 1.730 1.753 1.689 1.775 1.661 1.661 1.669 1.678 1.678 1.639 1.639 1.668 1.678 1.642   1.674 1.644       1.676 1.636  
B2PLYP=FULLultrafine 1.730 1.754 1.689 1.775 1.661 1.661 1.669 1.677 1.677 1.639 1.638 1.668 1.678 1.642   1.674 1.643       1.676 1.635  
Configuration interaction CID   1.753 1.680 1.773 1.649     1.654     1.612   1.664 1.615           1.612 1.661 1.609  
CISD   1.759 1.684 1.780 1.651     1.658     1.614   1.668 1.618         1.643 1.613 1.664 1.611  
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.776 1.700 1.797 1.648 1.665 1.671 1.677 1.677 1.630 1.632 1.665 1.685 1.627   1.676 1.628   1.652 1.628 1.681 1.627  
QCISD(T)         1.674     1.689     1.643 1.676 1.695 1.645   1.686 1.647   1.684 1.639 1.692 1.638  
QCISD(TQ)=FULL                                   dnf          
Coupled Cluster CCD   1.766 1.693 1.785 1.646 1.660 1.664 1.669 1.669 1.635 1.626 1.658 1.678 1.629   1.669 1.630   1.649 1.621 1.674 1.622  
CCSD         1.648 1.664 1.669 1.675 1.675 1.630 1.630 1.663 1.684 1.626 1.624 1.674 1.626 1.624 1.652 1.623 1.680 1.626  
CCSD=FULL         1.646         1.626 1.627 1.662 1.683 1.624 1.621 1.672 1.624 1.620     1.678 1.623  
CCSD(T)   1.787     1.673 1.673 1.679 1.689 1.689 1.650 1.642 1.675 1.695 1.645 1.636 1.685 1.646 1.637 1.683 1.638 1.691 1.637  
CCSD(T)=FULL         1.671           1.640 1.675 1.694 1.642 1.633 1.683 1.642 1.633 1.682 1.635 1.690 1.635  
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 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                 1.591
ROHF                 1.583
density functional BLYP                 1.674
B1B95 1.767 1.655             1.619
B3LYP                 1.631
B3LYPultrafine                 1.641
B3PW91                 1.628
mPW1PW91                 1.621
M06-2X                 1.616
PBEPBE                 1.637
PBEPBEultrafine                 1.653
PBE1PBE                 1.620
HSEh1PBE                 1.623
TPSSh                 1.639
wB97X-D 1.765 1.653 1.762 1.655 1.760 1.758     1.621
B97D3                 1.649
Moller Plesset perturbation MP2                 1.624
MP2=FULL                 1.628
MP3                 1.622
MP3=FULL                 1.620
MP4                 1.642
MP4=FULL                 1.641
B2PLYP                 1.637
B2PLYP=FULL                 1.636
B2PLYP=FULLultrafine                 1.636
Configuration interaction CID                 1.609
CISD                 1.611
Quadratic configuration interaction QCISD                 1.628
QCISD(T)                 1.639
Coupled Cluster CCD                 1.622
CCSD                 1.626
CCSD=FULL                 1.624
CCSD(T)                 1.638
CCSD(T)=FULL                 1.636
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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