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

All data (experiment and calculated) in the CCCBDB for ClNO₂ (Nitryl chloride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		224
	Energy 298.15K		207
	Atomization Enthalpy 298.15K	x	202	x
	Atomization Enthalpy 0K	x	207	x
	Entropy (298.15K)	x	194	x
	Entropy at any temperature		194
	Integrated Heat Capacity	x	194	x
	Heat Capacity (Cp)	x	194	x
	Nuclear Repulsion Energy		192
	HOMO-LUMO Energies		182
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	174
	Internal Coordinates	x	174	x
	Products of moments of inertia	x	181	x
	Rotational Constants	x	185	x
	Point Group		185
Vibrations	Vibrational Frequencies	x	183	x
	Vibrational Intensities		179
	Zero-point energies	x	183	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		149
	Dipole	x	148	x
	Quadrupole		144
	Polarizability		129
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		5
	Conformations		1