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

All data (experiment and calculated) in the CCCBDB for C5H11 (2-Methylbut-2-yl radical)

Other names
2-Methylbut-2-yl radical; 2-Butyl radical, 2-methyl-; 2-Methylbutan-2-yl;
INChI
InChI=1/C5H11/c1-4-5(2)3/h4H2,1-3H3

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   189  
Energy 298.15K   170  
Atomization Enthalpy 298.15K x167x
Atomization Enthalpy 0K  176 
Entropy (298.15K) entropy  162 
Entropy at any temperature   162  
Integrated Heat Capacity integrated heat capacity  162 
Heat Capacity (Cp) Heat capacity x162x
Nuclear Repulsion Energy   186  
HOMO-LUMO Energies HOMO energies   164  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  159  
Internal Coordinates bond lengths bond angles  159 
Products of moments of inertia moments of inertia  172 
Rotational Constants rotational constants  176 
Point Group  176 
Vibrations Vibrational Frequencies vibrations  176 
Vibrational Intensities  175 
Zero-point energies  176 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  148 
Quadrupole quadrupole  156 
Polarizability polarizability  128 
Other results Spin   134  
Number of basis functions   23  
Diagnostics   4  
Conformations   1