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

All data (experiment and calculated) in the CCCBDB for CuCH3 (monomethyl copper)

INChI
InChI=1/CH3.Cu/h1H3;/rCH3Cu/c1-2/h1H3

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   143  
Energy 298.15K   4  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
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   139  
HOMO-LUMO Energies HOMO energies   129  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  129  
Internal Coordinates bond lengths bond angles  129 
Products of moments of inertia moments of inertia  122 
Rotational Constants rotational constants  124 
Point Group  140 
Vibrations Vibrational Frequencies vibrations  124 
Vibrational Intensities  109 
Zero-point energies  124 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   62  
Dipole dipole  62 
Quadrupole quadrupole  62 
Polarizability polarizability  62 
Other results Spin   0  
Number of basis functions   15  
Diagnostics   0  
Conformations   1