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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for LiNH2 (lithium amide)
1A1 C2V
1910171554
InChI=1S/Li.H2N/h;1H2/q+1;-1 INChIKey=
B3LYP/CEP-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 |
-1.4580 |
|
-1.4580 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
0.3461 |
|
0.3461 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.8208 |
0.9757 |
|
0.9757 |
0.8208 |
0.0000 |
H4 |
0.0000 |
-0.8208 |
0.9757 |
|
0.9757 |
-0.8208 |
0.0000 |
Atom - Atom Distances (Å)
|
Li1 |
N2 |
H3 |
H4 |
Li1 |
| 1.8041 |
2.5684 |
2.5684 |
N2 |
1.8041 |
|
1.0345 |
1.0345 |
H3 |
2.5684 |
1.0345 |
| 1.6417 |
H4 |
2.5684 |
1.0345 |
1.6417 |
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Maximum atom distance is 2.5684Å
between atoms Li1 and H3.
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 |
127.490 |
|
Li1 |
N2 |
H4 |
127.490 |
H3 |
N2 |
H4 |
105.020 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.