I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for H₂SO₄ (Sulfuric acid)

Other names
Acide sulfurique; Acido solforico; BOV; Dipping acid; Hydgogen sulfate; Hydrogen sulfate; Matting acid; Nordhausen acid; Oil of vitriol; Schwefelsaeureloesungen; Spent sulfuric acid; Sulfuric Acid; Sulfuric acid, spent; Sulphuric acid; Vitriol brown oil; UN 2796; Vitriol, oil of; UN 1830; UN 1832; Zwavelzuuroplossingen;

INChI
InChI=1/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)

An "x" indicates that data is available. A number indicates how many calculations have been completed.

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		189
	Energy 298.15K		175
	Atomization Enthalpy 298.15K	x	170	x
	Atomization Enthalpy 0K	x	175	x
	Entropy (298.15K)	x	175	x
	Entropy at any temperature		175
	Integrated Heat Capacity	x	174	x
	Heat Capacity (Cp)	x	174	x
	Nuclear Repulsion Energy		173
	HOMO-LUMO Energies		58
	Barriers to Internal Rotation		15
Geometries	Cartesians	x	155
	Internal Coordinates	x	155	x
	Products of moments of inertia	x	164	x
	Rotational Constants	x	168	x
	Point Group		169
Vibrations	Vibrational Frequencies	x	169	x
	Vibrational Intensities		168
	Zero-point energies	x	169	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		142
	Dipole	x	144	x
	Quadrupole		139
	Polarizability		124
Other results	Spin		0
	Number of basis functions		24
	Diagnostics		4
	Conformations		1