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

All data (experiment and calculated) in the CCCBDB for CH2CH(CH3)2 (Isobutyl radical)

Other names
1-Propyl radical, 2-methyl-; Isobutyl radical; iso-C4H9; 2-Methylpropan-1-yl;
INChI
InChI=1/C4H9/c1-4(2)3/h4H,1H2,2-3H3

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   244  
Energy 298.15K   212  
Atomization Enthalpy 298.15K x208x
Atomization Enthalpy 0K  218 
Entropy (298.15K) entropy x184x
Entropy at any temperature   184  
Integrated Heat Capacity integrated heat capacity x184x
Heat Capacity (Cp) Heat capacity x184x
Nuclear Repulsion Energy   214  
HOMO-LUMO Energies HOMO energies   198  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  184  
Internal Coordinates bond lengths bond angles  184 
Products of moments of inertia moments of inertia  196 
Rotational Constants rotational constants  201 
Point Group  205 
Vibrations Vibrational Frequencies vibrations  197 
Vibrational Intensities  196 
Zero-point energies  197 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   172  
Dipole dipole  161 
Quadrupole quadrupole  163 
Polarizability polarizability  138 
Other results Spin   161  
Number of basis functions   6  
Diagnostics   5  
Conformations   1