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Geometry Comparison

LiNH2 (lithium amide)


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

Experimental bond length is 1.736  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.765
PM3 1.748
PM6 1.729
composite G2 1.750
G3 1.750
G3B3 1.738
G4 1.724
CBS-Q 1.749

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.635 1.714 1.714 1.744 1.750 1.749 1.754 1.728 1.726 1.733 1.734 1.743 1.747 1.727 1.728 1.754 1.732 1.731 1.748 1.732
density functional BLYP 1.668 1.723 1.723 1.740 1.748 1.748 1.761 1.736 1.733 1.732 1.741 1.748 1.746 1.731   1.760 1.738   1.752 1.739
B1B95 1.652 dnf dnf 1.735 1.742 1.742 1.751 1.726 1.723 1.726 1.731 1.739 1.740 1.722   1.751 dnf   1.744 1.729
B3LYP 1.654 1.712 1.712 1.733 1.739 1.739 1.751 1.725 1.722 1.724 1.731 1.739 1.737 1.721 1.723 1.750 1.728 1.728 1.743 1.728
B3LYPultrafine   1.712     1.739 1.739 1.751 1.725   1.724 1.731 1.739 1.737 1.721   1.750 1.728   1.743 1.728
B3PW91 1.655 1.716 1.716 1.738 1.744 1.744 1.753 1.729 1.726 1.728 1.733 1.742 1.742 1.724   1.753 1.730   1.746 1.730
mPW1PW91 1.651 1.712 1.712 1.735 1.741 1.741 1.750 1.726 1.722 1.725 1.730 1.739 1.740 1.721   1.750 1.727   1.743 1.727
M06-2X 1.643 1.708 1.708 1.732 1.740 1.739 1.748 1.723 1.721 1.724 1.729 1.739 1.736 1.722   1.747 1.727   1.740 1.728
PBEPBE 1.666 1.722 1.722 1.741 1.748 1.747 1.759 1.733 1.730 1.732 1.738 1.745 1.746 1.728   1.759 1.735   1.751 1.735
PBEPBEultrafine   1.722     1.748 1.747 1.759 1.733   1.732 1.738 1.745 1.746 1.728   1.759 1.735   1.751 1.735
PBE1PBE 1.650 1.712 1.712 1.734 1.740 1.740 1.749 1.724 1.721 1.725 1.728 1.737 1.739 1.720   1.749 1.726   1.742 1.726
HSEh1PBE 1.651 1.712 1.712 1.734 1.741 1.740 1.750 1.724 1.722 1.725 1.729 1.738 1.739 1.721   1.750 1.727   1.743 1.727
TPSSh 1.657 1.717 1.717 1.737 1.745 1.745 1.753 1.729 1.726 1.729 1.734 1.742 1.743 1.725 1.726 1.753 1.731 1.730 1.746 1.731
wB97X-D 1.653 1.717 1.717 1.742 1.747 1.747 1.759 1.732 1.730 1.732 1.739 1.747 1.746 1.730 1.730 1.760 1.737 1.735 1.753 1.736
B97D3 1.676 1.736 1.736 1.756 1.763 1.763 1.774 1.749 1.747 1.747 1.754 1.760 1.761 1.744 1.746 1.773 1.752 1.750 1.766 1.752
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.646 1.731 1.731 1.761 1.757 1.756 1.774 1.738 1.737 1.743 1.755 1.755 1.756 1.743 1.746 1.781 1.756 1.753 1.774 1.756
MP2=FULL 1.646 1.731 1.731 1.759 1.750 1.750 1.755 1.733 1.731 1.734 1.744 1.753 1.752 1.731 1.730 1.749 1.734 1.725 1.758 1.736
MP3         1.751   1.765       1.745 1.748 1.751 1.734         1.765 1.745
MP3=FULL   1.724 1.724 1.755 1.745 1.745 1.744 1.725 1.723 1.728 1.733 1.746 1.747 1.723   1.736 1.724   1.748 1.724
MP4   1.737     1.759       1.737   1.754 1.755 1.758 1.742   1.782 1.754   1.774 1.755
MP4=FULL   1.736     1.753       1.731   1.742   1.755 1.729   1.744 1.732   1.755 1.732
B2PLYP 1.652 1.718 1.718 1.741 1.744 1.744 1.757 1.728 1.726 1.729 1.737 1.743 1.742 1.728   1.759 1.736   1.751 1.736
B2PLYP=FULL 1.651 1.718 1.718 1.741 1.742 1.742 1.751 1.726 1.724 1.726 1.733 1.742 1.741 1.724   1.749 1.730   1.747 1.730
B2PLYP=FULLultrafine 1.651 1.718 1.718 1.741 1.742 1.742 1.751 1.726 1.724 1.726 1.733 1.742 1.741 1.724   1.749 1.730   1.747 1.730
Configuration interaction CID   1.725 1.725 1.756 1.751     1.730     1.743   1.750 1.733         1.763 1.743
CISD   1.728 1.728 1.759 1.753     1.732     1.744   1.752 1.733         1.763 1.743
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.736 1.736 1.765 1.757 1.757 1.770 1.736 1.735 1.741 1.749 1.752 1.756 1.738   1.777 1.748   1.769 1.749
QCISD(T)         1.759     1.738     1.751 1.754 1.758 1.740   1.780 1.752   1.772 1.752
QCISD(T)=FULL         1.753   1.751       1.740   1.754 1.728 1.724 1.742 1.730 1.718 1.754 1.730
Coupled Cluster CCD   1.726 1.726 1.758 1.753 1.753 1.768 1.733 1.731 1.739 1.747 1.751 1.752 1.735   1.774 1.747   1.767 1.747
CCSD         1.755 1.755 1.769 1.735 1.733 1.740 1.748 1.752 1.755 1.737 1.739 1.775 1.748 1.745 1.768 1.748
CCSD=FULL         1.750         1.731 1.736 1.749 1.751 1.726 1.722 1.738 1.726 dnf 1.750 1.727
CCSD(T)         1.758 1.757 1.772 1.738 1.736 1.741 1.751 1.754 1.758 1.740 1.742 1.780 1.751 1.749 1.772 1.752
CCSD(T)=FULL         1.752           1.739 1.751 1.754 1.728 1.724 1.742 1.730 1.718 1.754 1.730
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 daug-cc-pVDZ 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 1.815 1.797 1.704 1.711 1.756 1.744     1.729
density functional BLYP                 1.734
B1B95                 1.725
B3LYP 1.804 1.795 1.715 1.723 1.741 1.735     1.725
B3LYPultrafine                 1.725
B3PW91                 1.727
mPW1PW91                 1.724
M06-2X                 1.726
PBEPBE                 1.732
PBEPBEultrafine                 1.732
PBE1PBE                 1.723
HSEh1PBE                 1.724
TPSSh                 1.727
wB97X-D 1.801 1.790 1.706 1.714 1.751 1.743     1.732
B97D3                 1.747
Moller Plesset perturbation MP2 1.828 1.801 1.724 1.722 1.775 1.760     1.746
MP2=FULL                 1.738
MP3                 1.737
MP3=FULL                 1.730
MP4                 1.744
MP4=FULL                 1.736
B2PLYP                 1.731
B2PLYP=FULL                 1.728
B2PLYP=FULLultrafine                 1.728
Configuration interaction CID                 1.735
CISD                 1.736
Quadratic configuration interaction QCISD                 1.741
QCISD(T)                 1.743
QCISD(T)=FULL                 1.735
Coupled Cluster CCD                 1.739
CCSD                 1.740
CCSD=FULL                 1.732
CCSD(T)                 1.742
CCSD(T)=FULL                 1.735
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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