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

All data (experiment and calculated) in the CCCBDB for HNCO (Isocyanic acid)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		277
	Energy 298.15K		262
	Atomization Enthalpy 298.15K	x	254	x
	Atomization Enthalpy 0K	x	254	x
	Entropy (298.15K)	x	221	x
	Entropy at any temperature		221
	Integrated Heat Capacity	x	221	x
	Heat Capacity (Cp)	x	221	x
	Nuclear Repulsion Energy		234
	HOMO-LUMO Energies		220
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	191
	Internal Coordinates	x	191	x
	Products of moments of inertia	x	209	x
	Rotational Constants	x	215	x
	Point Group		216
Vibrations	Vibrational Frequencies	x	214	x
	Vibrational Intensities		207
	Zero-point energies	x	214	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		167
	Dipole	x	155	x
	Quadrupole		149
	Polarizability		132
Other results	Spin		0
	Number of basis functions		31
	Diagnostics		5
	Conformations		1