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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   247  
Energy 298.15K   219  
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   200  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  176  
Internal Coordinates bond lengths bond angles  176 
Products of moments of inertia moments of inertia  195 
Rotational Constants rotational constants  199 
Point Group  201 
Vibrations Vibrational Frequencies vibrations  189 
Vibrational Intensities  189 
Zero-point energies  189 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   169  
Dipole dipole  160 
Quadrupole quadrupole  153 
Polarizability polarizability  139 
Other results Spin   159  
Number of basis functions   5  
Diagnostics   5  
Conformations   1