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 C₃H₄O₂ (β–Propiolactone)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		253
	Energy 298.15K		245
	Atomization Enthalpy 298.15K	x	178	x
	Atomization Enthalpy 0K	x	183	x
	Entropy (298.15K)	x	168	x
	Entropy at any temperature		168
	Integrated Heat Capacity	x	168	x
	Heat Capacity (Cp)	x	168	x
	Nuclear Repulsion Energy		227
	HOMO-LUMO Energies		222
	Barriers to Internal Rotation		0
Geometries	Cartesians		199
	Internal Coordinates		198
	Products of moments of inertia		216
	Rotational Constants		221
	Point Group		222
Vibrations	Vibrational Frequencies	fun.	221	x
	Vibrational Intensities		234
	Zero-point energies	x	221	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		183
	Dipole	x	192	x
	Quadrupole		186
	Polarizability		171
Other results	Spin		0
	Number of basis functions		3
	Conformations		1