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 C₄H₄N₂ (1,3-Diazine)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		227
	Energy 298.15K		223
	Atomization Enthalpy 298.15K	x	163	x
	Atomization Enthalpy 0K		162
	Entropy (298.15K)		153
	Entropy at any temperature		153
	Integrated Heat Capacity		153
	Heat Capacity (Cp)		153
	Nuclear Repulsion Energy		208
	HOMO-LUMO Energies		206
	Barriers to Internal Rotation		0
Geometries	Cartesians		184
	Internal Coordinates	x	0	x
	Products of moments of inertia	x	205	x
	Rotational Constants	x	210	x
	Point Group		210
Vibrations	Vibrational Frequencies	fun.	206	x
	Vibrational Intensities		216
	Zero-point energies	x	206	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		176
	Dipole		181
	Quadrupole		124
	Polarizability		165
Other results	Spin		0
	Number of basis functions		5
	Conformations		1