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	hartrees
Energy at 0K	-63.472245
Energy at 298.15K
HF Energy	-63.472245
Nuclear repulsion energy	15.312342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3537	3374	3.10	163.14	0.11	0.20
2	A₁	1569	1497	32.47	4.05	0.53	0.69
3	A₁	830	792	132.39	11.46	0.10	0.19
4	B₁	438	417	176.79	49.74	0.75	0.86
5	B₂	3609	3443	4.67	110.89	0.75	0.86
6	B₂	425	405	158.08	0.71	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	-1.408
N2	0.000	0.331
H3	0.800	0.952
H4	-0.800	0.952

	Li1	N2	H3	H4
Li1		1.7388	2.4915	2.4915
N2	1.7388		1.0126	1.0126
H3	2.4915	1.0126		1.6001
H4	2.4915	1.0126	1.6001

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	N2	H3	127.808		Li1	N2	H4	127.808
H3	N2	H4	104.385

All results from a given calculation for LiNH₂ (lithium amide)

using model chemistry: mPW1PW91/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	Li	0.610
2	N	-0.975
3	H	0.182
4	H	0.182

	x	y	z	Total
	0.000	0.000	-4.751	4.751
CHELPG
AIM
ESP

<r²>	14.080
(<r²>)^1/2	3.752

All results from a given calculation for LiNH2 (lithium amide)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for LiNH₂ (lithium amide)