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

All data (experiment and calculated) in the CCCBDB for C₅H₅N (Pyridine)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		196
	Energy 298.15K		179
	Atomization Enthalpy 298.15K	x	174	x
	Atomization Enthalpy 0K		176
	Entropy (298.15K)	x	166	x
	Entropy at any temperature		166
	Integrated Heat Capacity		165
	Heat Capacity (Cp)	x	165	x
	Nuclear Repulsion Energy		178
	HOMO-LUMO Energies		171
	Barriers to Internal Rotation		0
Geometries	Cartesians		152
	Internal Coordinates	x	0	x
	Products of moments of inertia	x	172	x
	Rotational Constants	x	176	x
	Point Group		176
Vibrations	Vibrational Frequencies	x	173	x
	Vibrational Intensities		172
	Zero-point energies	x	173	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		151
	Dipole	x	153	x
	Quadrupole	x	148	x
	Polarizability	x	135	x
Other results	Spin		0
	Number of basis functions		23
	Diagnostics		3
	Conformations		1