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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
G3MP2 1.832
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 daug-cc-pVTZ
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 1.733
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  
BLYP 1.628 1.731 1.703 1.738 1.909 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 1.726 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     1.685   1.680           1.675               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   1.720     1.800   1.683             1.675         1.798 1.787 1.818 1.789  
TPSSh         1.699   1.704     1.691       1.699                  
wB97X-D     1.698   1.698   1.706   1.698     1.705 1.706 1.702     1.703            
B97D3   1.946     1.909   1.915   1.907   1.700 1.970   1.906     1.964           1.963
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 1.578 1.697 1.657 1.707 1.672 1.641 1.645 1.669 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   1.811   1.800         1.679         1.803 1.791 1.823 1.804  
B2PLYP=FULL   1.854     1.813   1.819                                
B2PLYP=FULLultrafine         1.665               1.677 1.661     1.661            
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                  
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 daug-cc-pVTZ
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  
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 daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.808 1.740 1.809 1.744 1.804 1.797     1.751
density functional B1B95 1.874 1.811              
B3LYP 1.731 1.694 1.734 1.696 1.722 1.716     1.699
PBEPBE                 1.901
Moller Plesset perturbation MP2 1.703 1.647 1.702 1.645 1.698 1.692     1.669
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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