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 C₅H₅N (Bicyclo[1.1.0]butane-1-carbonitrile)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		228
	Energy 298.15K		224
	Atomization Enthalpy 298.15K	x	165	x
	Atomization Enthalpy 0K		166
	Entropy (298.15K)		153
	Entropy at any temperature		153
	Integrated Heat Capacity		153
	Heat Capacity (Cp)		153
	Nuclear Repulsion Energy		207
	HOMO-LUMO Energies		207
	Barriers to Internal Rotation		0
Geometries	Cartesians		183
	Internal Coordinates	x	0	x
	Products of moments of inertia		201
	Rotational Constants		207
	Point Group		209
Vibrations	Vibrational Frequencies		202
	Vibrational Intensities		211
	Zero-point energies		202
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		174
	Dipole		179
	Quadrupole		173
	Polarizability		162
Other results	Spin		0
	Number of basis functions		7
	Conformations		1