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 CH₃CHBrCH₃ (i-propyl bromide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		261
	Energy 298.15K		247
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		270
	HOMO-LUMO Energies		258
	Barriers to Internal Rotation		0
Geometries	Cartesians		258
	Internal Coordinates		257
	Products of moments of inertia		246
	Rotational Constants		253
	Point Group		274
Vibrations	Vibrational Frequencies		251
	Vibrational Intensities		248
	Zero-point energies		251
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		171
	Dipole	x	197	x
	Quadrupole		197
	Polarizability	x	188	x
Other results	Spin		0
	Number of basis functions		23
	Conformations		1