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

All data (experiment and calculated) in the CCCBDB for SiN (Silicon nitride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		258
	Energy 298.15K		228
	Atomization Enthalpy 298.15K	x	221	x
	Atomization Enthalpy 0K	x	237	x
	Entropy (298.15K)	x	212	x
	Entropy at any temperature		212
	Integrated Heat Capacity	x	212	x
	Heat Capacity (Cp)	x	212	x
	Nuclear Repulsion Energy		220
	HOMO-LUMO Energies		198
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	189
	Internal Coordinates	x	189	x
	Products of moments of inertia	x	195	x
	Rotational Constants	x	199	x
	Point Group		203
Vibrations	Vibrational Frequencies	x	197	x
	Vibrational Intensities		184
	Zero-point energies	x	197	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		159
	Dipole		138
	Quadrupole		140
	Polarizability		116
Other results	Spin		161
	Number of basis functions		32
	Diagnostics		5
	Conformations		1