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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   263  
Energy 298.15K   12  
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   261  
HOMO-LUMO Energies HOMO energies   260  
Barriers to Internal Rotation internal rotation  13 
Geometries Cartesians  256  
Internal Coordinates bond lengths bond angles  256 
Products of moments of inertia moments of inertia  249 
Rotational Constants rotational constants  256 
Point Group  262 
Vibrations Vibrational Frequencies vibrations  266 
Vibrational Intensities  255 
Zero-point energies  266 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   149  
Dipole dipole  148 
Quadrupole quadrupole  146 
Polarizability polarizability  149 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   2 x