return to home page

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 enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   254  
Energy 298.15K   176  
Atomization Enthalpy 298.15K x170x
Atomization Enthalpy 0K x175x
Entropy (298.15K) entropy x174x
Entropy at any temperature   174  
Integrated Heat Capacity integrated heat capacity x174x
Heat Capacity (Cp) Heat capacity x174x
Nuclear Repulsion Energy   238  
HOMO-LUMO Energies HOMO energies   98  
Barriers to Internal Rotation internal rotation  15 
Geometries Cartesians x219  
Internal Coordinates bond lengths bond angles x219x
Products of moments of inertia moments of inertia x225x
Rotational Constants rotational constants x230x
Point Group  234 
Vibrations Vibrational Frequencies vibrations x232x
Vibrational Intensities  217 
Zero-point energies x232x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   165  
Dipole dipole x185x
Quadrupole quadrupole  170 
Polarizability polarizability  147 
Other results Spin   0  
Number of basis functions   9  
Diagnostics   4  
Conformations   1