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

All data (experiment and calculated) in the CCCBDB for CH3CH (methylmethylene)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   271  
Energy 298.15K   11  
Atomization Enthalpy 298.15K  8 
Atomization Enthalpy 0K  198 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   266  
HOMO-LUMO Energies HOMO energies   266  
Barriers to Internal Rotation internal rotation  15 
Geometries Cartesians  265  
Internal Coordinates bond lengths bond angles  265 
Products of moments of inertia moments of inertia  258 
Rotational Constants rotational constants  266 
Point Group  267 
Vibrations Vibrational Frequencies vibrations  282 
Vibrational Intensities  251 
Zero-point energies  282 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   153  
Dipole dipole  152 
Quadrupole quadrupole  150 
Polarizability polarizability  140 
Other results Spin   261  
Number of basis functions   4  
Diagnostics   0  
Conformations   1