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Experimental data for LiNH2 (lithium amide)

22 02 02 11 45
Other names
Lithamide;
INChI INChIKey SMILES IUPAC name
InChI=1S/Li.H2N/h;1H2/q+1;-1 [Li]N
State Conformation
1A1 C2V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference

Calculated vibrational frequencies for LiNH2 (lithium amide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
13.16134 1.01142 0.93327 2001Gro/She:5489-5494

Calculated rotational constants for LiNH2 (lithium amide).
Product of moments of inertia moments of inertia
385.6133amu3Å6   1.76571241767187E-117gm3 cm6
Geometric Data
picture of lithium amide

Point Group C2v


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rLiN 1.736 0.003 1 2 2001Gro/She:5489-5494 r0
rHN 1.022 0.003 2 3 2001Gro/She:5489-5494
aHNH 106.9 0.1 3 2 4 2001Gro/She:5489-5494

Cartesians
Atom x (Å) y (Å) z (Å)
Li1 0.0000 0.0000 -1.4034
N2 0.0000 0.0000 0.3326
H3 0.0000 0.8210 0.9412
H4 0.0000 -0.8210 0.9412

Atom - Atom Distances bond lengths
Distances in Å
  Li1 N2 H3 H4
Li1   1.73602.48422.4842
N2 1.7360   1.02201.0220
H3 2.48421.0220   1.6420
H4 2.48421.02201.6420  

Calculated geometries for LiNH2 (lithium amide).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Li1 N2 H3 126.550 Li1 N2 H4 126.550
H3 N2 H4 106.900

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
Li-N 1
H-N 2

Connectivity
Atom 1 Atom 2
Li1 N2
N2 H3
N2 H4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A1 C2v True           C2v 1 2
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for LiNH2 (lithium amide).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A1 C2v True       C2v 1 2

Calculated electric quadrupole moments for LiNH2 (lithium amide).

References
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squib reference DOI
2001Gro/She:5489-5494 DB Grotjahn, PM Sheridan, I Al Jihad, LM Ziurys "First Synthesis and Structural Determination of a Monomeric, Unsolvated Lithium Amide, LiNH2" J. Am. Chem. Soc. 2001, 123, 5489-5494 10.1021/ja003422h

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