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 C₂N₂ (Cyanogen)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		561
	Energy 298.15K		519
	Atomization Enthalpy 298.15K	x	40	x
	Atomization Enthalpy 0K	x	40	x
	Entropy (298.15K)	x	14	x
	Entropy at any temperature		14
	Integrated Heat Capacity	x	14	x
	Heat Capacity (Cp)	x	14	x
	Nuclear Repulsion Energy		530
	HOMO-LUMO Energies		456
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	497
	Internal Coordinates	x	496	x
	Products of moments of inertia	x	497	x
	Rotational Constants	x	508	x
	Point Group		532
Vibrations	Vibrational Frequencies	fun.	506	x
	Vibrational Intensities		619
	Zero-point energies	x	506	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		296
	Dipole	x	380	x
	Quadrupole		308
	Polarizability	x	354	x
Other results	Spin		8
	Number of basis functions		60
	Conformations		1