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 C₃H₈O₂ (Hydroperoxide, 1-methylethyl)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		226
	Energy 298.15K		220
	Atomization Enthalpy 298.15K	x	162	x
	Atomization Enthalpy 0K		167
	Entropy (298.15K)		156
	Entropy at any temperature		156
	Integrated Heat Capacity		156
	Heat Capacity (Cp)		156
	Nuclear Repulsion Energy		211
	HOMO-LUMO Energies		211
	Barriers to Internal Rotation		0
Geometries	Cartesians		189
	Internal Coordinates		188
	Products of moments of inertia		205
	Rotational Constants		210
	Point Group		210
Vibrations	Vibrational Frequencies		209
	Vibrational Intensities		217
	Zero-point energies		209
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		177
	Dipole		182
	Quadrupole		176
	Polarizability		163
Other results	Spin		0
	Number of basis functions		6
	Conformations		1