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

All data (experiment and calculated) in the CCCBDB for C3H8O2 (Hydroperoxide, 1-methylethyl)

Other names
Hydroperoxide, 1-methylethyl; Isopropyl hydroperoxide; 2-hydroperoxypropane;
INChI
InChI=1/C3H8O2/c1-3(2)5-4/h3-4H,1-2H3

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   203  
Energy 298.15K   175  
Atomization Enthalpy 298.15K x170x
Atomization Enthalpy 0K  176 
Entropy (298.15K) entropy  163 
Entropy at any temperature   163  
Integrated Heat Capacity integrated heat capacity  163 
Heat Capacity (Cp) Heat capacity  163 
Nuclear Repulsion Energy   193  
HOMO-LUMO Energies HOMO energies   188  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  168  
Internal Coordinates bond lengths bond angles  168 
Products of moments of inertia moments of inertia  180 
Rotational Constants rotational constants  185 
Point Group  187 
Vibrations Vibrational Frequencies vibrations  186 
Vibrational Intensities  185 
Zero-point energies  186 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole  160 
Quadrupole quadrupole  155 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1