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 C₅H₇N ((E)-3-Pentenenitrile)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		218
	Energy 298.15K		212
	Atomization Enthalpy 298.15K	x	154	x
	Atomization Enthalpy 0K		156
	Entropy (298.15K)		145
	Entropy at any temperature		145
	Integrated Heat Capacity		145
	Heat Capacity (Cp)		145
	Nuclear Repulsion Energy		203
	HOMO-LUMO Energies		202
	Barriers to Internal Rotation		0
Geometries	Cartesians		180
	Internal Coordinates		0
	Products of moments of inertia		197
	Rotational Constants		203
	Point Group		205
Vibrations	Vibrational Frequencies		200
	Vibrational Intensities		208
	Zero-point energies		200
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		174
	Dipole		179
	Quadrupole		173
	Polarizability		161
Other results	Spin		0
	Number of basis functions		6
	Conformations		1