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

Geometry Comparison

AlN (Aluminum nitride)


distance is atom 1 (Al) to atom 2 (N)

Experimental bond length is 1.786  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.425
PM3 1.612
PM6 1.571
composite G2 1.729
G3 1.729
G3B3 1.683
G4 1.682
CBS-Q 1.730

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 1.624 1.768 1.729 1.801 1.729 1.729 1.739 1.727 1.727 1.719 1.824 1.738 1.757 1.732 1.724 1.769 1.734 1.725 1.835 1.822 1.857 1.824
ROHF 1.766 1.858     1.827 1.827 1.839   1.823 1.815     1.853 1.826         1.829 1.818 1.851 1.820
density functional LSDA 1.606 1.679 1.679 1.711 1.667 1.667 1.670 1.664 1.664 1.654     1.679 1.662   1.682 1.661   1.772 1.763 1.791 1.766
SVWN   1.708     1.778   1.670                              
BLYP 1.628 1.731 1.703 1.738 1.693 1.693 1.698 1.691 1.691 1.680     1.705 1.689         1.804 1.796 1.823 1.799
B1B95 1.607 1.688 1.688 1.726 1.677 1.677 1.682 1.674 1.674 1.665     1.692 1.675 1.668 1.698 1.675 1.669 1.797 1.788 1.817 1.790
B3LYP 1.617 1.722 1.693 1.731 1.683 1.683 1.688 1.681 1.681 1.671   1.686 1.697 1.680 1.674 1.702 1.681 1.675 1.798 1.789 1.818 1.792
B3LYPultrafine         1.683                       1.690          
B3PW91 1.612 1.720 1.690 1.727 1.679 1.679 1.683 1.676 1.676 1.667     1.693 1.676         1.797 1.787 1.817 1.789
mPW1PW91 1.609 1.718 1.689 1.726 1.677 1.677 1.682 1.675 1.675 1.666     1.692 1.675         1.797 1.786 1.817 1.789
M06-2X         1.680                           1.800 1.795 1.821 1.798
PBEPBE 1.620 1.728 1.700 1.732 1.688 1.688 1.691 1.685 1.685 1.675     1.700 1.683 1.677 1.704 1.683 1.677 1.800 1.790 1.819 1.792
PBEPBEultrafine         1.803                                  
PBE1PBE         1.678                                  
HSEh1PBE         1.800                           1.798 1.787 1.818 1.789
TPSSh         1.699   1.704             1.699                
Moller Plesset perturbation MP2 1.578 1.697 1.657 1.707 1.641 1.641 1.645 1.636 1.636 1.631   1.644 1.658 1.640 1.814 1.667 1.642 1.816 1.830 1.814 1.850 1.816
MP2=FULL 1.578 1.698 1.657 1.707 1.640 1.640 1.645 1.635 1.635 1.624     1.657 1.634 1.785 1.664 1.634   1.828 1.808 1.850 1.811
ROMP2                                     1.830 1.818 1.850 1.820
MP3         1.675   1.704                       1.832 1.815 1.853 1.816
MP3=FULL         1.704   1.712                              
MP4 1.762 1.702     1.649       1.642 1.818       1.824         1.835 1.817 1.855 1.818
B2PLYP         1.665                 1.679                
Configuration interaction CID 1.757 1.731 1.691 1.752 1.685   1.837 1.679 1.820 1.814     1.854 1.821                
CISD 1.753 1.876 1.827 1.904 1.682   1.825 1.676 1.817 1.811     1.851 1.818                
Quadratic configuration interaction QCISD 1.754 1.769 1.740 1.778 1.719 1.719 1.720 1.710 1.710 1.699     1.735 1.702         1.823 1.803 1.844 1.804
QCISD(T) 1.756       1.739       1.812 1.806     1.757 1.720   1.757 1.719   1.826 1.805 1.846 1.806
Coupled Cluster CCD 1.758 1.734 1.694 1.754 1.687 1.687 1.692 1.680 1.680 1.676     1.711 1.685   1.723 1.687   1.832 1.815 1.853 1.817
CCSD         1.692       1.810 1.804     1.845 1.811         1.822 1.803 1.843 1.805
CCSD(T) 1.754       1.696       1.811 1.805     1.713 1.685 1.676 1.859 1.686   1.825 1.803 1.844 1.805
CCSD(T)=FULL         1.819               1.845 1.806 1.658 1.858 1.805   1.824 1.798 1.845 1.801

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 1.808 1.740 1.809 1.744 1.804 1.797
density functional B1B95 1.874 1.811        
B3LYP 1.731 1.694 1.734 1.696 1.722 1.716
Moller Plesset perturbation MP2 1.703 1.647 1.702 1.645 1.698 1.692
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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