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

All data (experiment and calculated) in the CCCBDB for C(CH3)3 (Tert-butyl radical)

Other names
tert-Butyl radical; tert-C4H9; 2-Methylpropan-2-yl;
INChI
InChI=1/C4H9/c1-4(2)3/h1-3H3

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 x    
Energy 0K   233  
Energy 298.15K   218  
Atomization Enthalpy 298.15K x215x
Atomization Enthalpy 0K x218x
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   186  
HOMO-LUMO Energies HOMO energies   181  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  162  
Internal Coordinates bond lengths bond angles  162 
Products of moments of inertia moments of inertia  182 
Rotational Constants rotational constants  185 
Point Group  187 
Vibrations Vibrational Frequencies vibrations  176 
Vibrational Intensities  176 
Zero-point energies  176 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   160  
Dipole dipole  152 
Quadrupole quadrupole  147 
Polarizability polarizability  130 
Other results Spin   145  
Number of basis functions   26  
Diagnostics   5  
Conformations   1