return to home page

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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   273  
Energy 298.15K   240  
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   237  
HOMO-LUMO Energies HOMO energies   220  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  197  
Internal Coordinates bond lengths bond angles  197 
Products of moments of inertia moments of inertia  214 
Rotational Constants rotational constants  218 
Point Group  220 
Vibrations Vibrational Frequencies vibrations x215x
Vibrational Intensities  209 
Zero-point energies  215 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   185  
Dipole dipole  167 
Quadrupole quadrupole  169 
Polarizability polarizability  147 
Other results Spin   177  
Number of basis functions   6  
Diagnostics   5  
Conformations   1