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 C₄H₅N ((Z)-2-Butenenitrile)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		243
	Energy 298.15K		238
	Atomization Enthalpy 298.15K	x	175	x
	Atomization Enthalpy 0K	x	179	x
	Entropy (298.15K)	x	165	x
	Entropy at any temperature		165
	Integrated Heat Capacity	x	165	x
	Heat Capacity (Cp)	x	165	x
	Nuclear Repulsion Energy		215
	HOMO-LUMO Energies		215
	Barriers to Internal Rotation		0
Geometries	Cartesians		192
	Internal Coordinates		191
	Products of moments of inertia		209
	Rotational Constants		214
	Point Group		214
Vibrations	Vibrational Frequencies		212
	Vibrational Intensities		223
	Zero-point energies		212
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		178
	Dipole	x	187	x
	Quadrupole		180
	Polarizability		166
Other results	Spin		0
	Number of basis functions		6
	Conformations		1