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

All data (experiment and calculated) in the CCCBDB for CH3OOCH3 (dimethylperoxide)

Other names
Peroxide, dimethyl; Methyl peroxide; (Methylperoxy)methane;
INChI
InChI=1S/C2H6O2/c1-3-4-2/h1-2H3

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   254  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   251  
HOMO-LUMO Energies HOMO energies   250  
Barriers to Internal Rotation internal rotation  13 
Geometries Cartesians  246  
Internal Coordinates bond lengths bond angles  246 
Products of moments of inertia moments of inertia  241 
Rotational Constants rotational constants  246 
Point Group  252 
Vibrations Vibrational Frequencies vibrations  257 
Vibrational Intensities  246 
Zero-point energies  257 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   144  
Dipole dipole  144 
Quadrupole quadrupole  144 
Polarizability polarizability  144 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   0  
Conformations   2 x