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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   188  
Energy 298.15K   174  
Atomization Enthalpy 298.15K x170x
Atomization Enthalpy 0K  176 
Entropy (298.15K) entropy  164 
Entropy at any temperature   164  
Integrated Heat Capacity integrated heat capacity  163 
Heat Capacity (Cp) Heat capacity  163 
Nuclear Repulsion Energy   178  
HOMO-LUMO Energies HOMO energies   172  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  154  
Internal Coordinates bond lengths bond angles  154 
Products of moments of inertia moments of inertia  167 
Rotational Constants rotational constants  171 
Point Group  172 
Vibrations Vibrational Frequencies vibrations  174 
Vibrational Intensities  173 
Zero-point energies  174 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole  151 
Quadrupole quadrupole  148 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1