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 C₅H₁₂O (1-Butanol, 3-methyl-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		214
	Energy 298.15K		203
	Atomization Enthalpy 298.15K	x	153	x
	Atomization Enthalpy 0K		153
	Entropy (298.15K)		145
	Entropy at any temperature		145
	Integrated Heat Capacity		145
	Heat Capacity (Cp)		145
	Nuclear Repulsion Energy		203
	HOMO-LUMO Energies		202
	Barriers to Internal Rotation		0
Geometries	Cartesians		181
	Internal Coordinates		0
	Products of moments of inertia		199
	Rotational Constants		204
	Point Group		205
Vibrations	Vibrational Frequencies		201
	Vibrational Intensities		210
	Zero-point energies		201
	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		163
Other results	Spin		0
	Number of basis functions		5
	Conformations		1