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

All data (experiment and calculated) in the CCCBDB for H2O2 (Hydrogen peroxide)

Other names
Dihydrogen dioxide; Elawox; Hydrogen dioxide; Hydrogen oxide; Hydrogen peroxide; Hydrogen peroxide (H2O2); Hydrogen Peroxide [Topical Solution]; Hydrogen peroxide solution; Perhydrol; Perossido di idrogeno; Peroxaan; Peroxyde d'hydrogene; Superoxol; T-Stuff; Waterstofperoxyde; UN 2014; Wasserstoffperoxid;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   329  
Energy 298.15K   294  
Atomization Enthalpy 298.15K x280x
Atomization Enthalpy 0K x282x
Entropy (298.15K) entropy x253x
Entropy at any temperature   253  
Integrated Heat Capacity integrated heat capacity x253x
Heat Capacity (Cp) Heat capacity x237x
Nuclear Repulsion Energy   284  
HOMO-LUMO Energies HOMO energies   243  
Barriers to Internal Rotation internal rotation x24x
Geometries Cartesians x229  
Internal Coordinates bond lengths bond angles x229x
Products of moments of inertia moments of inertia x241x
Rotational Constants rotational constants x246x
Point Group  263 
Vibrations Vibrational Frequencies vibrations x253x
Vibrational Intensities  227 
Zero-point energies x253x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   182  
Dipole dipole x176x
Quadrupole quadrupole  169 
Polarizability polarizability  157 
Other results Spin   3  
Number of basis functions   62  
Diagnostics   6  
Conformations   1