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 C₅H₉N (Pentanenitrile)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		215
	Energy 298.15K		212
	Atomization Enthalpy 298.15K	x	150	x
	Atomization Enthalpy 0K		150
	Entropy (298.15K)		142
	Entropy at any temperature		142
	Integrated Heat Capacity		142
	Heat Capacity (Cp)	x	142	x
	Nuclear Repulsion Energy		203
	HOMO-LUMO Energies		200
	Barriers to Internal Rotation		0
Geometries	Cartesians		180
	Internal Coordinates	x	179	x
	Products of moments of inertia		200
	Rotational Constants		205
	Point Group		205
Vibrations	Vibrational Frequencies		201
	Vibrational Intensities		215
	Zero-point energies		201
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		171
	Dipole	x	180	x
	Quadrupole		173
	Polarizability		163
Other results	Spin		0
	Number of basis functions		5
	Conformations		1