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

All data (experiment and calculated) in the CCCBDB for NCO (isocyanato radical)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		236
	Energy 298.15K		10
	Atomization Enthalpy 298.15K		8
	Atomization Enthalpy 0K		188
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		231
	HOMO-LUMO Energies		228
	Barriers to Internal Rotation		0
Geometries	Cartesians		228
	Internal Coordinates		228
	Products of moments of inertia	x	221	x
	Rotational Constants	x	228	x
	Point Group		232
Vibrations	Vibrational Frequencies	x	241	x
	Vibrational Intensities		219
	Zero-point energies	x	241	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states		0
Electrostatics	Atom charges		141
	Dipole	x	141	x
	Quadrupole		141
	Polarizability		128
Other results	Spin		225
	Number of basis functions		30
	Diagnostics		0
	Conformations		1