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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Experimental > One molecule all properties |
Other names |
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Lithamide; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/Li.H2N/h;1H2/q+1;-1 | [Li]N |
State | Conformation |
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1A1 | C2V |
Property | Value | Uncertainty | units | Reference | Comment |
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Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference |
A | B | C | reference | comment |
---|---|---|---|---|
13.16134 | 1.01142 | 0.93327 | 2001Gro/She:5489-5494 |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
385.6133 | amu3Å6 | 1.76571241767187E-117 | gm3 cm6 |
Point Group C2v
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 |
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 |
Li1 | N2 | H3 | H4 | |
---|---|---|---|---|
Li1 | 1.7360 | 2.4842 | 2.4842 | |
N2 | 1.7360 | 1.0220 | 1.0220 | |
H3 | 2.4842 | 1.0220 | 1.6420 | |
H4 | 2.4842 | 1.0220 | 1.6420 |
Experimental Bond Angles (degrees) from cartesians
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
Bond Type | Count |
---|---|
Li-N | 1 |
H-N | 2 |
Atom 1 | Atom 2 |
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Li1 | N2 |
N2 | H3 |
N2 | H4 |
Energy (cm-1) | Degeneracy | reference | description |
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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 |
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 |
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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