Geometry Comparison
NS- (nitrogen sulfide anion)
distance is atom 1 (S) to atom 2 (N)
No experimental bond length available. Calculated bond lengths are shown.
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
AM1 |
1.503 |
| PM3 |
1.594 |
| PM6 |
1.505 |
| composite |
G2 |
1.589 |
| G3 |
1.589 |
| G3B3 |
1.617 |
| CBS-Q |
1.589 |
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 |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
| hartree fock |
HF |
1.640 |
1.725 |
1.625 |
1.711 |
1.589 |
1.589 |
1.572 |
1.586 |
1.586 |
1.569 |
1.643 |
1.600 |
1.567 |
1.554 |
1.578 |
1.553 |
1.545 |
| ROHF |
1.675 |
1.790 |
1.698 |
1.778 |
1.655 |
1.655 |
1.646 |
1.656 |
1.656 |
1.638 |
|
1.665 |
1.637 |
|
1.658 |
1.633 |
|
| density functional |
LSDA |
1.683 |
1.637 |
1.637 |
1.727 |
1.606 |
1.606 |
1.580 |
1.597 |
1.597 |
1.583 |
|
1.619 |
1.582 |
1.568 |
1.587 |
1.560 |
|
| SVWN |
|
1.750 |
|
|
1.624 |
|
1.603 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.713 |
1.778 |
1.680 |
1.768 |
1.644 |
1.644 |
1.613 |
1.638 |
1.638 |
1.619 |
|
1.657 |
1.618 |
|
|
|
|
| B1B95 |
1.670 |
1.635 |
1.635 |
1.720 |
1.600 |
1.600 |
1.577 |
1.595 |
1.595 |
1.580 |
|
1.613 |
1.579 |
1.566 |
1.584 |
1.560 |
1.551 |
| B3LYP |
1.686 |
1.748 |
1.651 |
1.738 |
1.617 |
1.617 |
1.592 |
1.611 |
1.611 |
1.595 |
1.632 |
1.630 |
1.593 |
1.579 |
1.598 |
1.572 |
1.562 |
| B3LYPultrafine |
|
|
|
|
1.617 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
1.679 |
1.739 |
1.642 |
1.728 |
1.609 |
1.609 |
1.585 |
1.602 |
1.602 |
1.588 |
|
1.621 |
1.586 |
|
|
|
|
| mPW1PW91 |
1.672 |
1.733 |
1.637 |
1.722 |
1.604 |
1.604 |
1.581 |
1.598 |
1.598 |
1.583 |
|
1.615 |
1.582 |
|
|
|
|
| M06-2X |
|
|
|
|
1.626 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.700 |
1.762 |
1.663 |
1.751 |
1.629 |
1.629 |
1.600 |
1.622 |
1.622 |
1.607 |
|
1.641 |
1.605 |
1.591 |
|
|
1.571 |
| HSEh1PBE |
|
|
|
|
1.628 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
1.660 |
1.734 |
1.634 |
1.726 |
1.594 |
1.594 |
1.573 |
1.586 |
1.586 |
1.577 |
1.604 |
1.612 |
1.577 |
1.561 |
1.589 |
1.560 |
1.549 |
| MP2FU |
1.660 |
1.734 |
1.634 |
1.726 |
1.592 |
1.592 |
1.571 |
1.584 |
1.584 |
1.572 |
|
1.610 |
1.573 |
1.559 |
1.607 |
1.567 |
1.546 |
| ROMP2 |
|
1.654 |
1.654 |
1.750 |
1.598 |
1.598 |
1.571 |
1.594 |
1.594 |
1.569 |
|
1.611 |
1.562 |
|
1.579 |
|
|
| MP3 |
|
|
|
|
1.595 |
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
1.765 |
|
|
1.623 |
|
|
|
1.615 |
|
|
|
1.605 |
|
|
|
|
| B2PLYP |
|
|
|
|
1.633 |
|
1.616 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.737 |
1.632 |
1.725 |
1.593 |
|
|
1.585 |
|
|
|
|
|
|
|
|
|
| CISD |
|
1.755 |
1.642 |
1.745 |
1.601 |
|
|
1.592 |
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.808 |
1.665 |
1.816 |
1.624 |
1.624 |
1.604 |
1.616 |
1.616 |
1.601 |
|
1.641 |
1.600 |
|
|
|
|
| QCISD(T) |
|
|
|
|
1.629 |
|
|
|
|
|
|
1.647 |
1.608 |
|
1.628 |
1.593 |
|
| Coupled Cluster |
CCD |
|
1.742 |
1.637 |
1.731 |
1.598 |
1.598 |
1.578 |
1.590 |
1.590 |
1.579 |
|
1.614 |
1.578 |
|
1.593 |
1.562 |
|
| CCSD |
|
|
|
|
1.613 |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
|
|
|
|
|
|
|
1.644 |
1.605 |
1.600 |
1.625 |
1.590 |
|
| CCSD(T)=FULL |
|
|
|
|
1.624 |
|
|
|
|
|
|
|
1.613 |
1.597 |
|
|
|
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 |
1.712 |
1.596 |
1.709 |
1.593 |
1.708 |
1.693 |
| density functional |
B3LYP |
1.748 |
1.627 |
1.741 |
1.624 |
1.743 |
1.725 |
| Moller Plesset perturbation |
MP2FC |
1.734 |
1.607 |
1.726 |
1.603 |
1.729 |
1.714 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
