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 CH₃Li (methyl lithium)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		675
	Energy 298.15K		639
	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		671
	HOMO-LUMO Energies		579
	Barriers to Internal Rotation		0
Geometries	Cartesians		666
	Internal Coordinates		666
	Products of moments of inertia		657
	Rotational Constants		666
	Point Group		672
Vibrations	Vibrational Frequencies	fun.	672	x
	Vibrational Intensities		765
	Zero-point energies	x	672	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		375
	Dipole		514
	Quadrupole		424
	Polarizability		423
Other results	Spin		0
	Number of basis functions		36
	Conformations		1