return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for LiNH2 (lithium amide) 1A1 C2V

1910171554
InChI=1S/Li.H2N/h;1H2/q+1;-1 INChIKey=

G3
This model chemistry uses a geometry from MP2=FULL/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Li1 0.0000 0.0000 -1.4159   -1.4159 0.0000 0.0000
N2 0.0000 0.0000 0.3344   0.3344 0.0000 0.0000
H3 0.0000 0.8089 0.9534   0.9534 0.8089 0.0000
H4 0.0000 -0.8089 0.9534   0.9534 -0.8089 0.0000
Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li1 1.7504 2.5037 2.5037
N2 1.7504 1.0186 1.0186
H3 2.5037 1.0186 1.6179
H4 2.5037 1.0186 1.6179
Maximum atom distance is 2.5037Å between atoms Li1 and H3.
picture of lithium amide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Li1 N2 H3 127.400 Li1 N2 H4 127.400
H3 N2 H4 105.199

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.