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 Se₂ (Selenium diatomic)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		978
	Energy 298.15K		318
	Atomization Enthalpy 298.15K	x	19	x
	Atomization Enthalpy 0K		177
	Entropy (298.15K)	x	4	x
	Entropy at any temperature		4
	Integrated Heat Capacity		4
	Heat Capacity (Cp)	x	4	x
	Nuclear Repulsion Energy		958
	HOMO-LUMO Energies		862
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	955
	Internal Coordinates	x	955	x
	Products of moments of inertia	x	939	x
	Rotational Constants	x	953	x
	Point Group		963
Vibrations	Vibrational Frequencies	har.	947	x
	Vibrational Intensities		1275
	Zero-point energies	x	947	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		431
Electronic States	Electronic states	x	245
Electrostatics	Atom charges		586
	Dipole		732
	Quadrupole		626
	Polarizability		599
Other results	Spin		719
	Number of basis functions		50
	Conformations		1