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 C₃H₆N₂ (3-Aminopropionitrile)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		232
	Energy 298.15K		221
	Atomization Enthalpy 298.15K	x	168	x
	Atomization Enthalpy 0K		173
	Entropy (298.15K)		160
	Entropy at any temperature		160
	Integrated Heat Capacity		160
	Heat Capacity (Cp)		160
	Nuclear Repulsion Energy		211
	HOMO-LUMO Energies		95
	Barriers to Internal Rotation		0
Geometries	Cartesians		193
	Internal Coordinates		0
	Products of moments of inertia	x	201	x
	Rotational Constants	x	206	x
	Point Group		208
Vibrations	Vibrational Frequencies	fun.	208	x
	Vibrational Intensities		215
	Zero-point energies	x	208	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		178
	Dipole		184
	Quadrupole		175
	Polarizability		163
Other results	Spin		0
	Number of basis functions		3
	Conformations		1