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 C₃H₃N (acrylonitrile)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		298
	Energy 298.15K		286
	Atomization Enthalpy 298.15K	x	203	x
	Atomization Enthalpy 0K	x	203	x
	Entropy (298.15K)		176
	Entropy at any temperature		176
	Integrated Heat Capacity		176
	Heat Capacity (Cp)	x	176	x
	Nuclear Repulsion Energy		257
	HOMO-LUMO Energies		138
	Barriers to Internal Rotation		0
Geometries	Cartesians		226
	Internal Coordinates	x	225	x
	Products of moments of inertia	x	246	x
	Rotational Constants	x	251	x
	Point Group		252
Vibrations	Vibrational Frequencies	fun.	246	x
	Vibrational Intensities		264
	Zero-point energies	x	246	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		196
	Dipole	x	222	x
	Quadrupole		204
	Polarizability		186
Other results	Spin		4
	Number of basis functions		34
	Conformations		1