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

All data (experiment and calculated) in the CCCBDB for C3H7 (n-Propyl radical)

Other names
n-C3H7; n-Propyl radical; propyl; propan-1-yl;
INChI
InChI=1/C3H7/c1-3-2/h1,3H2,2H3

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   267  
Energy 298.15K   248  
Atomization Enthalpy 298.15K x241x
Atomization Enthalpy 0K  249 
Entropy (298.15K) entropy x216x
Entropy at any temperature   216  
Integrated Heat Capacity integrated heat capacity x216x
Heat Capacity (Cp) Heat capacity x216x
Nuclear Repulsion Energy   233  
HOMO-LUMO Energies HOMO energies   219  
Barriers to Internal Rotation internal rotation  6 
Geometries Cartesians  195  
Internal Coordinates bond lengths bond angles  195 
Products of moments of inertia moments of inertia  211 
Rotational Constants rotational constants  215 
Point Group  216 
Vibrations Vibrational Frequencies vibrations  200 
Vibrational Intensities  195 
Zero-point energies  200 
Vibrational scaling factors  
Anharmonic frequencies and constants   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   172  
Dipole dipole  156 
Quadrupole quadrupole  158 
Polarizability polarizability  136 
Other results Spin   213  
Number of basis functions   27  
Diagnostics   5  
Conformations   1