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

All data (experiment and calculated) in the CCCBDB for CH3OOH (Methyl peroxide)

Other names
Hydroperoxide, methyl; methyl Hydroperoxide; hydroperoxymethane;
INChI
InChI=1/CH4O2/c1-3-2/h2H,1H3

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      
Energy 0K   204  
Energy 298.15K   190  
Atomization Enthalpy 298.15K x185x
Atomization Enthalpy 0K  186 
Entropy (298.15K) entropy  158 
Entropy at any temperature   158  
Integrated Heat Capacity integrated heat capacity  158 
Heat Capacity (Cp) Heat capacity x158x
Nuclear Repulsion Energy   174  
HOMO-LUMO Energies HOMO energies   171  
Barriers to Internal Rotation internal rotation  28 
Geometries Cartesians  160  
Internal Coordinates bond lengths bond angles  160 
Products of moments of inertia moments of inertia  172 
Rotational Constants rotational constants  176 
Point Group  175 
Vibrations Vibrational Frequencies vibrations  175 
Vibrational Intensities  173 
Zero-point energies  175 
Vibrational scaling factors  
Anharmonic frequencies and constants   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   169  
Dipole dipole  122 
Quadrupole quadrupole  120 
Polarizability polarizability  123 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1