Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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		550
	Energy 298.15K		234
	Atomization Enthalpy 298.15K	x	32	x
	Atomization Enthalpy 0K	x	35	x
	Entropy (298.15K)	x	17	x
	Entropy at any temperature		17
	Integrated Heat Capacity	x	17	x
	Heat Capacity (Cp)	x	17	x
	Nuclear Repulsion Energy		528
	HOMO-LUMO Energies		498
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	505
	Internal Coordinates	x	505	x
	Products of moments of inertia	x	505	x
	Rotational Constants	x	515	x
	Point Group		527
Vibrations	Vibrational Frequencies	fun.	497	x
	Vibrational Intensities		645
	Zero-point energies	x	497	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		8
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		321
	Dipole	x	419	x
	Quadrupole	x	338	x
	Polarizability	x	372	x
Other results	Spin		0
	Number of basis functions		29
	Conformations		1