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Geometry Comparison

SF (Monosulfur monofluoride)


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

Experimental bond length is 1.599  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.530
PM3 1.527
PM6 1.542
composite G2 1.596
G3 1.596
G3B3 1.618
G3MP2 1.596
G4 1.604
CBS-Q 1.600

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 1.633 1.664 1.604 1.705 1.596 1.596 1.602 1.597 1.596 1.575 1.572 1.595 1.617 1.574 1.569 1.615 1.575 1.569 1.567 1.568 1.568 1.568 1.614 1.575
ROHF   1.664 1.604 1.705 1.597 1.597 1.602 1.597 1.597   1.572 1.595 1.618 1.575 1.570 1.616 1.576 1.570 1.568 1.568 1.568 1.569 1.615 1.576
density functional LSDA 1.661 1.696 1.625 1.730 1.616 1.616 1.627 1.625 1.625 1.593   1.625 1.635 1.604   1.639 1.607   1.596 1.597 1.596 1.598    
BLYP 1.689 1.733 1.665 1.768 1.633 1.655 1.670 1.668 1.668 1.633 1.642 1.669 1.674 1.645   1.680 1.648   1.637 1.640 1.637 1.640 1.679 1.648
B1B95 1.656 1.691 1.624 1.728 1.613 1.615 1.625 1.623 1.623 1.597 1.596 1.620 1.635 1.600   1.635 dnf   1.595 1.594 1.593 1.594 dnf 1.601
B3LYP 1.666 1.703 1.637 1.740 1.629 1.629 1.641 1.638 1.639 1.608 1.615 1.639 1.649 1.618 1.613 1.653 1.620 1.614 1.609 1.611 1.610 1.612 1.652 1.619
B3LYPultrafine   1.703     1.629 1.629 1.641 1.638   1.607 1.614 1.639 1.649 1.617   1.653 1.611   1.609 1.611 1.610 1.612 1.652 1.619
B3PW91 1.662 1.697 1.631 1.734 1.621 1.621 1.631 1.630 1.630 1.602 1.605 1.629 1.641 1.609   1.644 1.610   1.600 1.602 1.601 1.603 1.643 1.610
mPW1PW91 1.657 1.691 1.625 1.728 1.616 1.616 1.626 1.624 1.624 1.597 1.599 1.623 1.636 1.603   1.639 1.605   1.595 1.596 1.596 1.597 1.638 1.604
M06-2X 1.644 1.680 1.617 1.716 1.609 1.609 1.619 1.617 1.617 1.591 1.596 1.617 1.629 1.599   1.632 1.601   1.592 1.594 1.593 1.595 1.630 1.601
PBEPBE 1.681 1.720 1.652 1.755 1.642 1.642 1.654 1.652 1.652 1.621 1.628 1.652 1.661 1.630   1.665 1.633   1.622 1.624 1.622 1.625 1.664 1.632
PBEPBEultrafine   1.720     1.641 1.641 1.653 1.651   1.621 1.627 1.651 1.661 1.629   1.664 1.632   1.622 1.624 1.622 1.625 1.664 1.632
PBE1PBE 1.656 1.625 1.625 1.728 1.616 1.616 1.626 1.623 1.623 1.596 1.599 1.623 1.636 1.602   1.638 1.604   1.594 1.596 1.595 1.597 1.637 1.604
HSEh1PBE 1.657 1.692 1.626 1.729 1.618 1.618 1.628 1.625 1.625 1.598 1.601 1.625 1.638 1.605   1.640 1.607   1.596 1.598 1.597 1.599 1.639 1.606
TPSSh 1.668 1.707 1.641 1.741 1.619 1.630 1.624 1.638 1.637 1.609 1.613 1.637 1.649 1.609 1.611 1.652 1.618 1.612 1.608 1.610 1.609 1.611 1.651 1.618
wB97X-D 1.656 1.689 1.625 1.726 1.616 1.616 1.626 1.623 1.623 1.596 1.599 1.622 1.636 1.602 1.596 1.638 1.603 1.597         1.637 1.603
B97D3 1.683 1.720 1.652 1.756 1.641 1.641 1.652 1.650 1.650 1.620 1.624 1.649 1.661 1.627 1.623 1.663 1.630 1.624         1.663 1.630
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 1.643 1.685 1.660 1.734 1.619 1.658 1.673 1.616 1.616 1.601 1.608 1.634 1.673 1.607 1.601 1.680 1.610 1.603 1.598 1.604 1.599 1.605 1.656 1.612
MP2=FULL 1.648 1.684 1.631 1.737 1.627 1.656 1.672 1.670 1.615 1.598 1.606 1.633 1.631 1.602 1.599 1.655 1.603 1.600 1.597 1.599 1.598 1.603 1.653 1.605
ROMP2 1.652 1.631 1.631 1.751 1.629 1.629 1.644 1.628 1.628 1.604 1.607 1.633 1.648 1.606   1.656     1.599 1.604 1.599 1.604 1.655 1.611
MP3         1.626   1.617         1.623 1.644 1.597         1.590 1.593 1.590 1.593    
MP3=FULL         1.615   1.621         1.623 1.643 1.596         1.588 1.588 1.588 1.591    
MP4   1.706     1.638     1.640 1.640     1.644 1.659 1.616   1.669 1.623   1.608 1.615 1.608 1.616    
MP4=FULL   1.706     1.636       1.639       1.658 1.614   1.666 1.618   1.606 1.610 1.606 1.613    
B2PLYP 1.658 1.702 1.635 1.743 1.628 1.628 1.642 1.634 1.634 1.606 1.611 1.637 1.649 1.607   1.655 1.617   1.605 1.609 1.606 1.609 1.654 1.616
B2PLYP=FULL 1.658 1.672 1.634 1.743 1.617 1.627 1.625 1.634 1.634 1.605 1.611 1.637 1.648 1.613   1.654 1.616   1.604 1.607 1.605 1.609 1.653 1.614
B2PLYP=FULLultrafine 1.658 1.702 1.634 1.743 1.627 1.627 1.641 1.634 1.634 1.604 1.611 1.636 1.648 1.612   1.654 1.615     1.607   1.608 1.653 1.614
Configuration interaction CID   1.693 1.626 1.735 1.621     1.617     1.590   1.639 1.592         1.584 1.586 1.584 1.587 1.640 1.593
CID=FULL         1.626                           1.596 1.599 1.597      
CISD   1.700 1.630 1.744 1.623     1.621     1.593   1.643 1.594         1.586 1.589 1.586 1.589 1.643 1.596
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   1.725 1.642 1.763 1.666 1.635 1.646 1.676 1.634 1.608 1.607 1.635 1.653 1.607   1.659 1.610   1.599 1.603 1.599 1.603 1.658 1.610
QCISD(T)         1.638     1.639     1.614 1.641 1.660 1.613   1.664 1.618   1.606 1.610 1.606 1.611 1.663 1.618
QCISD(T)=FULL         1.636   1.648       1.612   1.659 1.611 1.604 1.662 1.613 1.604         1.660 1.610
QCISD(TQ)         1.637   1.648           1.658 1.611 1.603 1.661 1.615 1.604            
QCISD(TQ)=FULL         1.634   1.645           1.657 dnf 1.601 1.658 1.610 dnf            
Coupled Cluster CCD   1.697 1.631 1.739 1.657 1.628 1.639 1.668 1.625 1.600 1.599 1.627 1.646 1.600   1.650 1.603   1.594 1.596 1.592 1.596 1.649 1.602
CCSD         1.632 1.632 1.643 1.630 1.630 1.604 1.603 1.631 1.651 1.603 1.596 1.654 1.607 1.596 1.596 1.599 1.596 1.599 1.653 1.606
CCSD=FULL         1.629         1.598 1.601 1.631 1.650 1.601 1.593 1.652 1.602 1.593 1.593 1.594 1.594 1.596 1.650 1.599
CCSD(T)         1.637 1.637 1.649 1.638 1.638 1.612 1.612 1.640 1.658 1.612 1.604 1.663 1.616 1.606 1.604 1.608 1.604 1.609 1.662 1.616
CCSD(T)=FULL         1.635           1.610 1.639 1.657 1.609 1.602 1.660 1.611 1.603 1.602 1.603 1.602 1.606 1.659 1.608
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 1.729 1.603 1.726 1.604 1.708 1.702     1.567
ROHF                 1.568
density functional BLYP                 1.637
B1B95 1.753 1.630             1.592
B3LYP 1.765 1.641 1.764 1.643   1.741     1.609
B3LYPultrafine                 1.609
B3PW91                 1.600
mPW1PW91                 1.595
M06-2X                 1.591
PBEPBE                 1.622
PBEPBEultrafine                 1.622
PBE1PBE                 1.594
HSEh1PBE                 1.596
TPSSh                 1.608
wB97X-D 1.750 1.626 1.749 1.628 1.735 1.724     1.594
B97D3                 1.620
Moller Plesset perturbation MP2 1.755 1.647 1.756 1.647 1.746 1.742     1.600
MP2=FULL                 1.598
ROMP2                 1.600
B2PLYP                 1.606
B2PLYP=FULL                 1.605
B2PLYP=FULLultrafine                 1.605
Configuration interaction CID                 1.584
CISD                 1.586
Quadratic configuration interaction QCISD                 1.599
QCISD(T)                 1.606
QCISD(T)=FULL                 1.604
Coupled Cluster CCD                 1.592
CCSD                 1.596
CCSD=FULL                 1.594
CCSD(T)                 1.604
CCSD(T)=FULL                 1.602
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.