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 HSO₄^- (bisulfate anion)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		350
	Energy 298.15K		10
	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		348
	HOMO-LUMO Energies		322
	Barriers to Internal Rotation		0
Geometries	Cartesians		351
	Internal Coordinates		351
	Products of moments of inertia		343
	Rotational Constants		351
	Point Group		352
Vibrations	Vibrational Frequencies		348
	Vibrational Intensities		331
	Zero-point energies		348
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		213
	Dipole		294
	Quadrupole		252
	Polarizability		267
Other results	Spin		0
	Number of basis functions		26
	Conformations		1