Geometry Comparison
AlN- (aluminum mononitride anion)
distance is atom 1 (Al) 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 |
1.467 |
| PM3 |
1.770 |
| PM6 |
1.521 |
| composite |
G2 |
1.771 |
| G3 |
1.771 |
| G3B3 |
1.717 |
| CBS-Q |
1.771 |
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 |
1.596 |
1.904 |
1.805 |
1.918 |
1.770 |
1.771 |
1.774 |
1.778 |
1.778 |
1.746 |
1.770 |
1.813 |
1.759 |
1.751 |
1.826 |
1.765 |
1.754 |
| ROHF |
|
|
|
|
1.680 |
|
|
|
|
|
|
|
|
|
|
|
|
| density functional |
LSDA |
1.636 |
1.715 |
1.715 |
1.750 |
1.707 |
1.707 |
1.714 |
1.708 |
1.708 |
1.692 |
|
1.717 |
1.700 |
1.696 |
1.726 |
1.703 |
1.698 |
| SVWN |
|
1.744 |
|
|
|
|
1.714 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.656 |
1.766 |
1.738 |
1.776 |
1.733 |
1.733 |
1.742 |
1.735 |
1.735 |
1.718 |
|
1.742 |
1.727 |
|
|
|
|
| B1B95 |
1.629 |
1.722 |
1.722 |
1.759 |
1.714 |
1.714 |
1.722 |
1.715 |
1.715 |
1.701 |
|
1.726 |
1.710 |
1.706 |
1.737 |
1.714 |
1.708 |
| B3LYP |
1.637 |
1.752 |
1.724 |
1.762 |
1.717 |
1.717 |
1.727 |
1.719 |
1.719 |
1.703 |
1.723 |
1.728 |
1.713 |
1.710 |
1.741 |
1.718 |
1.712 |
| B3LYPultrafine |
|
|
|
|
1.717 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
1.633 |
1.754 |
1.725 |
1.762 |
1.716 |
1.716 |
1.724 |
1.717 |
1.717 |
1.703 |
|
1.728 |
1.712 |
|
|
|
|
| mPW1PW91 |
1.628 |
1.752 |
1.722 |
1.760 |
1.713 |
1.713 |
1.721 |
1.714 |
1.714 |
1.700 |
|
1.726 |
1.709 |
|
|
|
|
| M06-2X |
|
|
|
|
1.707 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.650 |
1.765 |
1.738 |
1.772 |
1.729 |
1.729 |
1.737 |
1.731 |
1.731 |
1.716 |
|
1.740 |
1.724 |
1.720 |
|
|
1.722 |
| HSEh1PBE |
|
|
|
|
1.715 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
1.610 |
1.720 |
1.682 |
1.723 |
1.672 |
1.672 |
1.676 |
1.669 |
1.669 |
1.654 |
dnf |
1.684 |
1.660 |
|
1.690 |
1.661 |
|
| MP2FU |
1.611 |
1.720 |
1.682 |
1.723 |
1.672 |
1.672 |
1.676 |
1.668 |
1.668 |
1.649 |
|
1.683 |
1.656 |
|
|
|
|
| MP3 |
|
|
|
|
1.686 |
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
1.743 |
|
|
1.695 |
|
|
|
1.693 |
|
|
|
1.683 |
|
|
|
|
| B2PLYP |
|
|
|
|
1.713 |
|
1.727 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.745 |
1.702 |
1.749 |
1.691 |
|
|
1.688 |
|
|
|
|
|
|
|
|
|
| CISD |
|
1.772 |
1.724 |
1.781 |
1.711 |
|
|
1.708 |
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.781 |
1.737 |
1.793 |
1.729 |
1.729 |
1.737 |
1.727 |
1.727 |
1.712 |
|
1.745 |
1.719 |
|
|
|
|
| QCISD(T) |
|
|
|
|
1.730 |
|
|
|
|
|
|
1.746 |
1.721 |
|
1.763 |
1.729 |
|
| Coupled Cluster |
CCD |
|
1.738 |
1.697 |
1.743 |
1.687 |
1.687 |
1.690 |
1.684 |
1.684 |
1.665 |
|
1.702 |
1.672 |
|
1.710 |
1.674 |
|
| CCSD(T) |
|
|
|
|
|
|
|
|
|
|
|
1.746 |
1.719 |
|
1.762 |
1.726 |
|
| CCSD(T)=FULL |
|
|
|
|
1.727 |
|
|
|
|
|
|
|
|
|
|
|
|
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 |
1.902 |
1.771 |
1.894 |
1.776 |
1.884 |
1.826 |
| density functional |
B3LYP |
1.761 |
1.725 |
1.764 |
1.727 |
1.760 |
1.748 |
| Moller Plesset perturbation |
MP2FC |
1.720 |
1.676 |
1.719 |
1.676 |
1.720 |
1.712 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
