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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   223  
Energy 298.15K   191  
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   193  
HOMO-LUMO Energies HOMO energies   191  
Barriers to Internal Rotation internal rotation  28 
Geometries Cartesians  178  
Internal Coordinates bond lengths bond angles  177 
Products of moments of inertia moments of inertia  188 
Rotational Constants rotational constants  193 
Point Group  194 
Vibrations Vibrational Frequencies vibrations  190 
Vibrational Intensities  188 
Zero-point energies  190 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   180  
Dipole dipole  135 
Quadrupole quadrupole  131 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   5  
Conformations   1