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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   282  
Energy 298.15K   249  
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   248  
HOMO-LUMO Energies HOMO energies   235  
Barriers to Internal Rotation internal rotation  6 
Geometries Cartesians  209  
Internal Coordinates bond lengths bond angles  209 
Products of moments of inertia moments of inertia  225 
Rotational Constants rotational constants  230 
Point Group  231 
Vibrations Vibrational Frequencies vibrations  213 
Vibrational Intensities  208 
Zero-point energies  213 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   180  
Dipole dipole  165 
Quadrupole quadrupole  165 
Polarizability polarizability  144 
Other results Spin   228  
Number of basis functions   6  
Diagnostics   5  
Conformations   1