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 C₄H₆O (cis-2-butenal)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		237
	Energy 298.15K		228
	Atomization Enthalpy 298.15K		161
	Atomization Enthalpy 0K		161
	Entropy (298.15K)		166
	Entropy at any temperature		166
	Integrated Heat Capacity		166
	Heat Capacity (Cp)		166
	Nuclear Repulsion Energy		230
	HOMO-LUMO Energies		233
	Barriers to Internal Rotation		0
Geometries	Cartesians		223
	Internal Coordinates		222
	Products of moments of inertia		226
	Rotational Constants		233
	Point Group		234
Vibrations	Vibrational Frequencies		230
	Vibrational Intensities		229
	Zero-point energies		230
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		220
	Dipole		156
	Quadrupole		151
	Polarizability		159
Other results	Spin		0
	Number of basis functions		5
	Conformations		1