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 C₃H₂N₂ (Malononitrile)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		272
	Energy 298.15K		262
	Atomization Enthalpy 298.15K	x	187	x
	Atomization Enthalpy 0K		183
	Entropy (298.15K)		193
	Entropy at any temperature		193
	Integrated Heat Capacity		193
	Heat Capacity (Cp)		193
	Nuclear Repulsion Energy		262
	HOMO-LUMO Energies		267
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	250
	Internal Coordinates	x	249	x
	Products of moments of inertia	x	258	x
	Rotational Constants	x	263	x
	Point Group		263
Vibrations	Vibrational Frequencies	fun.	258	x
	Vibrational Intensities		273
	Zero-point energies	x	258	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		246
	Dipole	x	196	x
	Quadrupole		187
	Polarizability	x	197	x
Other results	Spin		0
	Number of basis functions		7
	Conformations		1