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 C₃H₇ (n-Propyl radical)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		685
	Energy 298.15K		96
	Atomization Enthalpy 298.15K	x	38	x
	Atomization Enthalpy 0K		40
	Entropy (298.15K)	x	14	x
	Entropy at any temperature		14
	Integrated Heat Capacity	x	14	x
	Heat Capacity (Cp)	x	14	x
	Nuclear Repulsion Energy		659
	HOMO-LUMO Energies		554
	Barriers to Internal Rotation		150
Geometries	Cartesians		595
	Internal Coordinates		595
	Products of moments of inertia		594
	Rotational Constants		604
	Point Group		657
Vibrations	Vibrational Frequencies	fun.	589	x
	Vibrational Intensities		730
	Zero-point energies		589
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		13
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		402
	Dipole		476
	Quadrupole		394
	Polarizability		425
Other results	Spin		658
	Number of basis functions		33
	Conformations		1