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IV.D.1. (XII.C.1.)

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z
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
density functional LSDA 1.755 1.609 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
SVWN   1.713     1.617 1.617 1.636 1.634 1.634 1.590   1.647 1.610 1.656 1.613 1.595 1.598
BLYP 1.797 1.762 1.654 1.817 1.663 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 1.601 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 1.615 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 1.605 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           1.597        
Moller Plesset perturbation MP2 1.746 1.711 1.614 1.795 1.627 1.627 1.647 1.630 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
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
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  

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.721 1.581 1.717 1.581 1.695 1.687
density functional B3LYP 1.815 1.649 1.810 1.650 1.794 1.789
Moller Plesset perturbation MP2 1.875 1.658 1.863 1.657 1.844 1.840
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.