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 CH₂ClCH₂CH₂CH₃ (Butane, 1-chloro-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		219
	Energy 298.15K		216
	Atomization Enthalpy 298.15K	x	153	x
	Atomization Enthalpy 0K		153
	Entropy (298.15K)		157
	Entropy at any temperature		157
	Integrated Heat Capacity		157
	Heat Capacity (Cp)	x	156	x
	Nuclear Repulsion Energy		207
	HOMO-LUMO Energies		206
	Barriers to Internal Rotation		0
Geometries	Cartesians		192
	Internal Coordinates	x	191	x
	Products of moments of inertia		200
	Rotational Constants		205
	Point Group		206
Vibrations	Vibrational Frequencies		203
	Vibrational Intensities		215
	Zero-point energies		203
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		167
	Dipole	x	178	x
	Quadrupole		171
	Polarizability	x	161	x
Other results	Spin		0
	Number of basis functions		6
	Conformations		1