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 CH₃CHOHCH₃ (Isopropyl alcohol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		284
	Energy 298.15K		270
	Atomization Enthalpy 298.15K	x	188	x
	Atomization Enthalpy 0K	x	189	x
	Entropy (298.15K)	x	166	x
	Entropy at any temperature		166
	Integrated Heat Capacity	x	166	x
	Heat Capacity (Cp)	x	166	x
	Nuclear Repulsion Energy		251
	HOMO-LUMO Energies		252
	Barriers to Internal Rotation	x	448	x
Geometries	Cartesians		227
	Internal Coordinates		226
	Products of moments of inertia	x	241	x
	Rotational Constants	x	246	x
	Point Group		258
Vibrations	Vibrational Frequencies		237
	Vibrational Intensities		257
	Zero-point energies		237
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		193
	Dipole	x	217	x
	Quadrupole		198
	Polarizability	x	182	x
Other results	Spin		0
	Number of basis functions		7
	Conformations		2	x