I.B.3. (II.A.2.)

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		245
	Energy 298.15K		235
	Atomization Enthalpy 298.15K	x	229	x
	Atomization Enthalpy 0K	x	228	x
	Entropy (298.15K)	x	197	x
	Entropy at any temperature		197
	Integrated Heat Capacity	x	197	x
	Heat Capacity (Cp)	x	197	x
	Nuclear Repulsion Energy		199
	HOMO-LUMO Energies		191
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	171
	Internal Coordinates	x	171	x
	Products of moments of inertia	x	188	x
	Rotational Constants	x	192	x
	Point Group		192
Vibrations	Vibrational Frequencies	x	191	x
	Vibrational Intensities		184
	Zero-point energies	x	191	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		157
	Dipole	x	155	x
	Quadrupole		151
	Polarizability		134
Other results	Spin		11
	Number of basis functions		32
	Diagnostics		5
	Conformations		1