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Geometry Comparison

F2SO (Thionyl Fluoride)


distance is atom 1 (S) to atom 3 (F)

Experimental bond length is 1.585  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.547
PM3 1.575
PM6 1.587
composite G2 1.571
G3 1.571
G3B3 1.605
G4 1.588
CBS-Q 1.573

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(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 1.650 1.633 1.569 1.687 1.571 1.571 1.576 1.569 1.569 1.544   1.570 1.594 1.547 1.592 1.548 1.538 1.538 1.548
density functional LSDA 1.755   1.609 1.769 1.617 1.617 1.636 1.634 1.634 1.590   1.641 1.647 1.610 1.656 1.613 1.595 1.598  
BLYP 1.797 1.762 1.654 1.817 1.620 1.663 1.690 1.687 1.687 1.637   1.696 1.695 1.659     1.644 1.649  
B1B95 1.738   1.601 1.752 1.608 1.608 1.622 1.619 1.619 1.584   1.623 1.636 1.595 1.641 1.597 1.583 1.585  
B3LYP 1.756 1.714 1.620 1.772 1.628 1.628 1.646 1.643 1.643 1.601   1.649 1.657 1.618 1.665 1.621 1.605 1.607  
B3LYPultrafine         1.628               1.657 1.618 1.665 1.621 1.605 1.607  
B3PW91 1.751 1.708 1.614 1.766 1.620 1.620 1.635 1.633 1.633 1.595   1.637 1.648 1.608     1.595 1.597  
mPW1PW91 1.741 1.698 1.606 1.755 1.613 1.613 1.627 1.624 1.624 1.588   1.628 1.640 1.600 1.646 1.602 1.587 1.589  
M06-2X 1.707 1.672 1.596 1.727 1.602 1.602 1.615 1.612 1.612 1.580 1.583 1.615 1.628 1.591 1.632 1.593 1.581 1.582  
PBEPBE 1.785 1.746 1.640 1.802 1.647 1.647 1.669 1.667 1.667 1.624   1.674 1.678 1.641 1.688 1.645 1.627 1.630  
PBEPBEultrafine         1.647               1.678 1.641 1.689 1.646 1.627 1.631  
PBE1PBE 1.740   1.605 1.754 1.612 1.612 1.626 1.623 1.623 1.587   1.627 1.639 1.599 1.645 1.601 1.587 1.589  
HSEh1PBE 1.742 1.699 1.607 1.757 1.614 1.614 1.628 1.625 1.625 1.589   1.630 1.641 1.602 1.648 1.604 1.589 1.591  
TPSSh         1.606   1.612     1.590       1.597          
wB97X-D     1.595   1.597   1.603   1.600     1.603 1.603 1.588   1.589      
B97D3   1.662     1.613   1.620   1.616   1.599 1.670   1.605   1.642     1.642
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(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 1.746 1.711 1.614 1.795 1.605 1.627 1.647 1.602 1.630 1.594   1.639 1.654 1.602 1.668 1.608 1.590 1.596  
MP2=FULL 1.746 1.710 1.613 1.795 1.623 1.623 1.643 1.630 1.630 1.587   1.639 1.653 1.600 1.665 1.603 1.588 1.591  
MP3         1.610   1.597                   1.569 1.572  
MP3=FULL         1.595   1.600                        
MP4   1.737     1.634       1.642     1.652 1.664 1.610 1.681 1.619 1.598 1.606  
MP4=FULL   1.737     1.631       1.641       1.663 1.607 1.677 1.613 1.595 1.600  
B2PLYP=FULLultrafine         1.624               1.655 1.610   1.614      
Configuration interaction CID   1.669 1.592 1.733 1.597     1.592                 1.554 1.556  
CISD   1.672 1.594 1.735 1.598     1.593                 1.555 1.557  
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(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.701 1.610 1.773 1.618 1.618 1.634 1.618 1.618 1.584   1.623 1.643 1.588 1.652 1.592 1.577 1.581  
QCISD(T)         1.626             1.637 1.654 1.599 1.665 1.605 1.588 1.594  
Coupled Cluster CCD   1.685 1.603 1.756 1.612 1.612 1.625 1.610 1.610 1.578   1.615 1.636 1.582 1.643 1.585 1.571 1.574  
CCSD         1.615             1.619 1.640 1.585 1.647 1.589 1.575 1.578  
CCSD=FULL         1.612             1.618 1.638 1.583 1.644 1.584 1.572 1.573  
CCSD(T)         1.625             1.634 1.652 1.598 1.662 1.603 1.586 1.592  
CCSD(T)=FULL         1.621             1.633 1.650 1.595 1.658 1.598 1.584 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z 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 1.721 1.581 1.717 1.581 1.695 1.687     1.549
density functional B3LYP 1.815 1.649 1.810 1.650 1.794 1.789     1.590
PBEPBE                 1.601
Moller Plesset perturbation MP2 1.875 1.658 1.863 1.657 1.844 1.840     1.583
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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