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

All data (experiment and calculated) in the CCCBDB for C3H7 (Isopropyl radical)

Other names
iso-C3H7; Isopropyl radical; propyl; propan-2-yl;
INChI
InChI=1/C3H7/c1-3-2/h3H,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 x    
Energy 0K   256  
Energy 298.15K   239  
Atomization Enthalpy 298.15K x236x
Atomization Enthalpy 0K x242x
Entropy (298.15K) entropy x205x
Entropy at any temperature   205  
Integrated Heat Capacity integrated heat capacity x205x
Heat Capacity (Cp) Heat capacity x205x
Nuclear Repulsion Energy   220  
HOMO-LUMO Energies HOMO energies   202  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  181  
Internal Coordinates bond lengths bond angles  181 
Products of moments of inertia moments of inertia  198 
Rotational Constants rotational constants  201 
Point Group  203 
Vibrations Vibrational Frequencies vibrations x200x
Vibrational Intensities  194 
Zero-point energies  200 
Vibrational scaling factors  
Anharmonic frequencies and constants   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   175  
Dipole dipole  156 
Quadrupole quadrupole  160 
Polarizability polarizability  137 
Other results Spin   160  
Number of basis functions   27  
Diagnostics   5  
Conformations   1