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

All data (experiment and calculated) in the CCCBDB for CH3CHCH2CH3 (2-Butyl radical)

Other names
2-Butyl radical; sec-Butyl radical; sec-C4H9; butan-2-yl;
INChI
InChI=1/C4H9/c1-3-4-2/h3H,4H2,1-2H3

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 x    
Energy 0K   219  
Energy 298.15K   200  
Atomization Enthalpy 298.15K x196x
Atomization Enthalpy 0K x204x
Entropy (298.15K) entropy  177 
Entropy at any temperature   177  
Integrated Heat Capacity integrated heat capacity  177 
Heat Capacity (Cp) Heat capacity x177x
Nuclear Repulsion Energy   200  
HOMO-LUMO Energies HOMO energies   151  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  171  
Internal Coordinates bond lengths bond angles  171 
Products of moments of inertia moments of inertia  180 
Rotational Constants rotational constants  184 
Point Group  190 
Vibrations Vibrational Frequencies vibrations  181 
Vibrational Intensities  179 
Zero-point energies  181 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   159  
Dipole dipole  147 
Quadrupole quadrupole  155 
Polarizability polarizability  130 
Other results Spin   142  
Number of basis functions   26  
Diagnostics   4  
Conformations   1