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 CH₂CHCH₃ (Propene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		978
	Energy 298.15K		370
	Atomization Enthalpy 298.15K	x	71	x
	Atomization Enthalpy 0K	x	71	x
	Entropy (298.15K)	x	43	x
	Entropy at any temperature		43
	Integrated Heat Capacity	x	43	x
	Heat Capacity (Cp)	x	43	x
	Nuclear Repulsion Energy		944
	HOMO-LUMO Energies		766
	Barriers to Internal Rotation	x	450	x
Geometries	Cartesians		898
	Internal Coordinates	x	898	x
	Products of moments of inertia	x	900	x
	Rotational Constants	x	909	x
	Point Group		918
Vibrations	Vibrational Frequencies	fun.	883	x
	Vibrational Intensities		1136
	Zero-point energies	x	883	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		414
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		474
	Dipole	x	622	x
	Quadrupole	x	514	x
	Polarizability	x	515	x
Other results	Spin		0
	Number of basis functions		66
	Conformations		1