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

All data (experiment and calculated) in the CCCBDB for ClOO (chloroperoxy radical)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		234
	Energy 298.15K		201
	Atomization Enthalpy 298.15K	x	200	x
	Atomization Enthalpy 0K	x	220	x
	Entropy (298.15K)	x	191	x
	Entropy at any temperature		191
	Integrated Heat Capacity	x	191	x
	Heat Capacity (Cp)	x	191	x
	Nuclear Repulsion Energy		204
	HOMO-LUMO Energies		179
	Barriers to Internal Rotation		0
Geometries	Cartesians		166
	Internal Coordinates		166
	Products of moments of inertia		176
	Rotational Constants		180
	Point Group		189
Vibrations	Vibrational Frequencies	x	174	x
	Vibrational Intensities		169
	Zero-point energies	x	174	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		159
	Dipole		141
	Quadrupole		145
	Polarizability		117
Other results	Spin		121
	Number of basis functions		32
	Diagnostics		4
	Conformations		1