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Geometry Comparison

SF4 (Sulfur tetrafluoride)


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

Experimental bond length is 1.646  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.573
PM3 1.622
PM6 1.526
composite G2 1.632
G3 1.632
G3B3 1.673
G3MP2 1.632
G4 1.649
CBS-Q 1.636

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(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.675 1.677 1.617 1.737 1.632 1.632 1.641 1.640 1.640 1.613 1.613 1.639 1.652 1.621 1.617 1.655 1.624 1.618 1.612   1.612   1.654 1.624
ROHF                                         1.612      
density functional LSDA 1.743 1.725 1.640 1.777 1.656 1.656 1.679 1.680 1.680 1.641     1.681 1.661   1.694     1.648   1.649      
BLYP 1.782 1.777 1.685 1.827 1.679 1.702 1.732 1.730 1.730 1.689 1.705 1.742 1.727 1.711   1.745 1.719   1.698   1.699   1.744 1.718
B1B95 1.734 1.717 1.638 1.771 1.653 1.656 1.673 1.675 1.675 1.642 1.646 1.676 1.679 1.653   1.686 1.657   1.642   1.642   dnf 1.657
B3LYP 1.747 1.735 1.655 1.788 1.673 1.673 1.696 1.694 1.694 1.658 1.669 1.702 1.696 1.676 1.673 1.710 1.682 1.675 1.664   1.665   1.708 1.682
B3LYPultrafine   1.734     1.673 1.673 1.695 1.694   1.658 1.669 1.702 1.696 1.676   1.710 1.682   1.664   1.665   1.708 1.682
B3PW91 1.742 1.728 1.649 1.781 1.665 1.665 1.684 1.685 1.685 1.651 1.658 1.690 1.688 1.667   1.699 1.671   1.655   1.656   1.698 1.671
mPW1PW91 1.734 1.719 1.642 1.773 1.659 1.659 1.677 1.677 1.677 1.644 1.651 1.682 1.681 1.659   1.691 1.663   1.647   1.648   1.690 1.663
M06-2X 1.709 1.700 1.634 1.752 1.649 1.649 1.665 1.666 1.666 1.636 1.643 1.670 1.670 1.651   1.679 1.655   1.641   1.642   1.678 1.655
PBEPBE 1.770 1.760 1.670 1.811 1.687 1.687 1.712 1.712 1.712 1.675 1.686 1.721 1.711 1.693   1.726 1.699   1.681   1.681   1.725 1.699
PBEPBEultrafine   1.760     1.687 1.687 1.712 1.711   1.674 1.686 1.721 1.711 1.693   1.726 1.699   1.681   1.681   1.725 1.699
PBE1PBE 1.732 1.640 1.640 1.772 1.658 1.657 1.676 1.676 1.676 1.643 1.650 1.681 1.680 1.658   1.690 1.662   1.646   1.647   1.689 1.662
HSEh1PBE 1.734 1.720 1.642 1.774 1.659 1.659 1.678 1.678 1.678 1.645 1.652 1.684 1.682 1.660   1.693 1.665   1.649   1.650   1.692 1.665
TPSSh 1.753 1.737 1.655 1.789 1.671 1.671 1.691 1.691 1.691 1.657 1.665 1.697 1.694 1.673 1.669 1.705 1.677 1.671 1.661   1.662   1.704 1.677
wB97X-D 1.735 1.717 1.643 1.769 1.659 1.659 1.676 1.677 1.677 1.644 1.651 1.682 1.681 1.659 1.655 1.692 1.663 1.656 1.647   1.648   1.691 1.663
B97D3 1.774 1.764 1.673 1.817 1.689 1.689 1.712 1.712 1.712 1.675 1.685 1.720 1.712 1.693 1.690 1.726 1.698 1.692 1.680   1.681   1.725 1.698
B97D3ultrafine                                 1.698              
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(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.720 1.718 1.644 1.786 1.659 1.666 1.688 1.660 1.676 1.644 1.652 1.685 1.685 1.656 1.652 1.704 1.664 1.655 1.645   1.646   1.702 1.664
MP2=FULL 1.719 1.718 1.644 1.786 1.657 1.663 1.685 1.676 1.676 1.640 1.651 1.684 1.685 1.646 1.649 1.701 1.659 1.651 1.643 1.649 1.644 1.653 1.700 1.656
MP3         1.656   1.653       1.634 1.665 1.675 1.639         1.629   1.629   1.684 1.644
MP3=FULL   1.708 1.637 1.773 1.651 1.654 1.670 1.661 1.661 1.628 1.632 1.665 1.674 1.637   1.684 1.640   1.627   1.628   1.682 1.637
MP4 1.764 1.729     1.671       1.685 1.651 dnf 1.694 1.693 1.662   dnf dnf   1.651   1.651   dnf dnf
MP4=FULL   1.729     1.668       1.685   dnf   1.692 1.659   dnf dnf   1.648   1.650   dnf dnf
B2PLYP 1.734 1.727 1.648 1.788 1.668 1.668 1.691 1.687 dnf 1.651 1.662 1.695 1.691 1.655   1.707 1.674   1.656   1.656   1.705 1.674
B2PLYP=FULL 1.734 1.727 1.648 1.788 1.667 1.667 1.692 1.687 1.687 1.650 1.662 1.694 1.690 1.666   1.706 1.673   1.655   1.656   1.704 1.672
B2PLYP=FULLultrafine 1.734 1.727 1.648 1.788 1.667 1.667 1.691 1.687 1.687 1.650 1.662 1.694 1.690 1.666   1.706 1.673   1.655 1.662 1.656 1.663 1.704 1.672
Configuration interaction CID 1.738 1.697 1.631 1.760 1.646     1.650 1.650 1.619 1.620   1.663 1.627         1.617   1.617   1.669 1.630
CISD 1.738 1.699 1.632 1.762 1.646     1.651 1.651 1.620 1.621   1.664 1.628         1.618   1.618   dnf dnf
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(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 1.759 1.718 1.645 1.787 1.663 1.663 1.682 1.672 1.672 1.639 1.643 1.676 1.683 1.647   1.697 1.654   1.637   1.637   1.695 1.654
QCISD(T)         1.667     1.679     1.652 1.685 1.688 1.654   1.704 1.663   1.644   1.644   1.702 1.663
QCISD(T)=FULL         1.664   1.685       1.650   1.687 dnf 1.647 1.701 1.658 1.649 1.641   1.643   1.700 1.654
Coupled Cluster CCD 1.756 1.709 1.639 1.776 1.654 1.658 1.674 1.664 1.664 1.633 1.637 1.669 1.676 1.641   1.689 1.647   1.631   1.632   dnf 1.647
CCSD         1.661 1.660 1.678 1.669 1.669 1.636 1.640 1.673 1.680 1.644 1.639 1.693 1.651 dnf 1.634   1.635   1.691 1.650
CCSD=FULL         1.658         1.632 1.638 1.672 1.679 1.642 dnf 1.690 1.646 dnf 1.632   1.633   dnf dnf
CCSD(T)         1.666 1.665 1.686 1.677 1.677 1.644 1.650 1.683 1.687 1.653 dnf 1.702 1.661 dnf 1.642   1.643   dnf dnf
CCSD(T)=FULL         1.663           dnf 1.682 1.686 1.650 dnf 1.699 1.656 dnf 1.639   1.641   dnf dnf
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(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ 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 1.777 1.647 1.773 1.650 1.758 1.759     1.613
density functional BLYP                 1.703
B1B95 1.814 1.681             1.644
B3LYP 1.830 1.698 1.826 1.700 1.815 1.815     1.668
B3LYPultrafine                 1.668
B3PW91                 1.657
mPW1PW91                 1.650
M06-2X                 1.642
PBEPBE                 1.685
PBEPBEultrafine                 1.685
PBE1PBE                 1.649
HSEh1PBE                 1.651
TPSSh                 1.664
wB97X-D 1.812 1.683 1.807 1.686 1.795 1.792     1.650
B97D3                 1.684
Moller Plesset perturbation MP2 1.848 1.696 1.838 1.697 1.825 1.826     1.648
MP2=FULL                 1.647
MP3                 1.631
MP3=FULL                 1.629
MP4                 1.655
MP4=FULL                 1.654
B2PLYP                 1.660
B2PLYP=FULL                 1.659
B2PLYP=FULLultrafine                 1.659
Configuration interaction CID                 1.619
CISD                 1.619
Quadratic configuration interaction QCISD                 1.639
QCISD(T)                 1.647
QCISD(T)=FULL                 1.645
Coupled Cluster CCD                 1.633
CCSD                 1.637
CCSD=FULL                 1.635
CCSD(T)                 1.645
CCSD(T)=FULL                 1.644
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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