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 (propenalol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		232
	Energy 298.15K		224
	Atomization Enthalpy 298.15K		154
	Atomization Enthalpy 0K		153
	Entropy (298.15K)		155
	Entropy at any temperature		155
	Integrated Heat Capacity		155
	Heat Capacity (Cp)		155
	Nuclear Repulsion Energy		220
	HOMO-LUMO Energies		224
	Barriers to Internal Rotation		175
Geometries	Cartesians		214
	Internal Coordinates		213
	Products of moments of inertia		219
	Rotational Constants		224
	Point Group		224
Vibrations	Vibrational Frequencies		221
	Vibrational Intensities		225
	Zero-point energies		221
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		210
	Dipole		151
	Quadrupole		146
	Polarizability		154
Other results	Spin		0
	Number of basis functions		9
	Conformations		1