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

All data (experiment and calculated) in the CCCBDB for C₄H₅N (Pyrrole)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		211
	Energy 298.15K		195
	Atomization Enthalpy 298.15K	x	189	x
	Atomization Enthalpy 0K	x	194	x
	Entropy (298.15K)	x	176	x
	Entropy at any temperature		176
	Integrated Heat Capacity	x	176	x
	Heat Capacity (Cp)	x	176	x
	Nuclear Repulsion Energy		184
	HOMO-LUMO Energies		177
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	156
	Internal Coordinates	x	156	x
	Products of moments of inertia	x	173	x
	Rotational Constants	x	177	x
	Point Group		177
Vibrations	Vibrational Frequencies	x	176	x
	Vibrational Intensities		175
	Zero-point energies	x	176	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		151
	Dipole	x	152	x
	Quadrupole	x	147	x
	Polarizability		130
Other results	Spin		0
	Number of basis functions		24
	Diagnostics		5
	Conformations		1