Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for Li₃N (trilithium nitride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		825
	Energy 298.15K		751
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		822
	HOMO-LUMO Energies		737
	Barriers to Internal Rotation		0
Geometries	Cartesians		826
	Internal Coordinates		825
	Products of moments of inertia		810
	Rotational Constants		826
	Point Group		830
Vibrations	Vibrational Frequencies		819
	Vibrational Intensities		745
	Zero-point energies		819
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		508
	Dipole		656
	Quadrupole		573
	Polarizability		612
Other results	Spin		0
	Number of basis functions		30
	Conformations		2	x