I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CH₃CO (Acetyl radical)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		297
	Energy 298.15K		276
	Atomization Enthalpy 298.15K	x	256	x
	Atomization Enthalpy 0K	x	262	x
	Entropy (298.15K)	x	249	x
	Entropy at any temperature		249
	Integrated Heat Capacity	x	249	x
	Heat Capacity (Cp)	x	249	x
	Nuclear Repulsion Energy		290
	HOMO-LUMO Energies		259
	Barriers to Internal Rotation		8
Geometries	Cartesians		243
	Internal Coordinates		243
	Products of moments of inertia		285
	Rotational Constants		290
	Point Group		291
Vibrations	Vibrational Frequencies		254
	Vibrational Intensities		221
	Zero-point energies		254
	Vibrational scaling factors
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		148
	Dipole		148
	Quadrupole		148
	Polarizability		139
Other results	Spin		276
	Number of basis functions		32
	Diagnostics		5
	Conformations		1