return to home page

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   203  
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   200  
HOMO-LUMO Energies HOMO energies   179  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  172  
Internal Coordinates bond lengths bond angles  172 
Products of moments of inertia moments of inertia  186 
Rotational Constants rotational constants  190 
Point Group  190 
Vibrations Vibrational Frequencies vibrations  188 
Vibrational Intensities  187 
Zero-point energies  188 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   163  
Dipole dipole  157 
Quadrupole quadrupole  163 
Polarizability polarizability  136 
Other results Spin   148  
Number of basis functions   5  
Diagnostics   4  
Conformations   1