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 I₂ (Iodine diatomic)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		133
	Energy 298.15K		7
	Atomization Enthalpy 298.15K	x	0	x
	Atomization Enthalpy 0K	x	0	x
	Entropy (298.15K)	x	0	x
	Entropy at any temperature		0
	Integrated Heat Capacity	x	0	x
	Heat Capacity (Cp)	x	0	x
	Nuclear Repulsion Energy		136
	HOMO-LUMO Energies		118
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	137
	Internal Coordinates	x	137	x
	Products of moments of inertia	x	135	x
	Rotational Constants	x	137	x
	Point Group		139
Vibrations	Vibrational Frequencies	fun. har.	135	x
	Vibrational Intensities		189
	Zero-point energies	x	135	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		9
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		70
	Dipole	x	90	x
	Quadrupole		76
	Polarizability		75
Other results	Spin		0
	Number of basis functions		22
	Conformations		1