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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   234  
Energy 298.15K   201  
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   215  
HOMO-LUMO Energies HOMO energies   163  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  185  
Internal Coordinates bond lengths bond angles  185 
Products of moments of inertia moments of inertia  191 
Rotational Constants rotational constants  196 
Point Group  205 
Vibrations Vibrational Frequencies vibrations  193 
Vibrational Intensities  191 
Zero-point energies  193 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   167  
Dipole dipole  156 
Quadrupole quadrupole  162 
Polarizability polarizability  138 
Other results Spin   157  
Number of basis functions   6  
Diagnostics   4  
Conformations   1