Geometry Comparison
HF- (hydrogen fluoride anion)
distance is atom 1 (F) to atom 2 (H)
No experimental bond length available. Calculated bond lengths are shown.
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
AM1 |
1.439 |
| PM3 |
1.515 |
| PM6 |
1.639 |
| composite |
G2 |
1.639 |
| G3 |
1.639 |
| G3B3 |
1.726 |
| CBS-Q |
1.662 |
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 |
1.598 |
1.645 |
1.645 |
1.678 |
1.639 |
1.635 |
2.989 |
1.563 |
1.553 |
1.624 |
1.521 |
1.620 |
1.585 |
1.001 |
dnf |
dnf |
|
| ROHF |
|
|
|
|
1.657 |
|
|
|
|
|
|
|
|
|
|
|
|
| density functional |
LSDA |
1.707 |
1.788 |
1.788 |
1.674 |
1.649 |
1.630 |
1.701 |
1.375 |
1.220 |
1.617 |
|
1.545 |
1.239 |
|
0.971 |
|
|
| SVWN |
|
1.788 |
|
|
1.649 |
|
1.701 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.777 |
1.994 |
1.994 |
1.903 |
1.875 |
1.837 |
1.864 |
1.701 |
1.678 |
1.819 |
|
1.804 |
1.590 |
|
|
|
|
| B1B95 |
1.713 |
1.821 |
1.821 |
1.737 |
1.717 |
1.701 |
1.818 |
1.578 |
1.549 |
1.693 |
|
1.668 |
1.478 |
1.085 |
dnf |
dnf |
dnf |
| B3LYP |
1.715 |
1.840 |
1.840 |
1.747 |
1.726 |
1.709 |
1.805 |
1.589 |
1.564 |
1.700 |
1.421 |
1.678 |
1.496 |
1.130 |
dnf |
dnf |
dnf |
| B3LYPultrafine |
|
|
|
|
1.726 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
1.718 |
1.814 |
1.814 |
1.710 |
1.687 |
1.670 |
1.772 |
1.520 |
1.469 |
1.661 |
|
1.629 |
1.408 |
|
|
|
|
| mPW1PW91 |
1.700 |
1.770 |
1.770 |
1.680 |
1.656 |
1.639 |
1.765 |
1.495 |
1.433 |
1.631 |
|
1.600 |
1.385 |
|
|
|
|
| M06-2X |
|
|
|
|
1.631 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.768 |
1.922 |
1.922 |
1.794 |
1.771 |
1.745 |
1.806 |
1.565 |
1.518 |
1.735 |
|
1.694 |
1.436 |
1.141 |
|
|
dnf |
| HSEh1PBE |
|
|
|
|
1.658 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
dnf |
1.675 |
1.675 |
1.688 |
1.639 |
1.590 |
2.082 |
1.519 |
1.141 |
1.585 |
1.211 |
1.526 |
1.286 |
1.084 |
dnf |
dnf |
dnf |
| MP2FU |
dnf |
1.675 |
1.675 |
1.688 |
1.639 |
1.589 |
2.082 |
1.518 |
1.139 |
1.584 |
|
1.526 |
1.268 |
1.081 |
0.948 |
|
dnf |
| MP3 |
|
|
|
|
1.615 |
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
1.668 |
|
|
1.619 |
|
|
|
1.154 |
|
|
|
1.292 |
|
|
|
|
| B2PLYP |
|
|
|
|
1.653 |
|
1.840 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.664 |
1.664 |
1.670 |
1.618 |
|
|
1.497 |
|
|
|
|
|
|
|
|
|
| CISD |
|
1.666 |
1.666 |
1.680 |
1.621 |
|
|
1.497 |
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.669 |
1.669 |
1.692 |
1.628 |
1.584 |
1.983 |
1.505 |
1.163 |
1.574 |
|
1.525 |
1.324 |
|
|
|
|
| QCISD(T) |
|
|
|
|
1.619 |
|
|
|
|
|
|
1.517 |
1.315 |
|
0.947 |
0.940 |
|
| Coupled Cluster |
CCD |
|
1.666 |
1.666 |
1.671 |
1.618 |
1.572 |
2.016 |
1.498 |
1.140 |
1.566 |
|
1.510 |
1.287 |
|
|
dnf |
|
| CCSD |
|
|
|
|
dnf |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.619 |
|
|
|
|
|
|
1.518 |
1.314 |
1.077 |
0.947 |
0.939 |
0.935 |
| CCSD(T)=FULL |
|
|
|
|
|
|
|
|
|
|
|
|
|
1.075 |
|
|
0.934 |
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 |
2.695 |
2.672 |
1.651 |
1.518 |
2.251 |
2.255 |
| density functional |
B3LYP |
1.744 |
1.738 |
1.540 |
1.435 |
1.754 |
1.753 |
| Moller Plesset perturbation |
MP2FC |
1.931 |
1.868 |
1.598 |
1.401 |
1.866 |
1.866 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
