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

All data (experiment and calculated) in the CCCBDB for C₄H₄N₂ (1,3-Diazine)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		188
	Energy 298.15K		177
	Atomization Enthalpy 298.15K	x	172	x
	Atomization Enthalpy 0K		172
	Entropy (298.15K)		163
	Entropy at any temperature		163
	Integrated Heat Capacity		162
	Heat Capacity (Cp)		162
	Nuclear Repulsion Energy		174
	HOMO-LUMO Energies		166
	Barriers to Internal Rotation		0
Geometries	Cartesians		147
	Internal Coordinates	x	0	x
	Products of moments of inertia	x	167	x
	Rotational Constants	x	171	x
	Point Group		171
Vibrations	Vibrational Frequencies	x	170	x
	Vibrational Intensities		169
	Zero-point energies	x	170	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		148
	Dipole		149
	Quadrupole		93
	Polarizability		131
Other results	Spin		0
	Number of basis functions		22
	Diagnostics		3
	Conformations		1