return to home page

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   151  
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   147  
HOMO-LUMO Energies HOMO energies   137  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  137  
Internal Coordinates bond lengths bond angles  137 
Products of moments of inertia moments of inertia  130 
Rotational Constants rotational constants  132 
Point Group  148 
Vibrations Vibrational Frequencies vibrations  131 
Vibrational Intensities  116 
Zero-point energies  131 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   67  
Dipole dipole  67 
Quadrupole quadrupole  64 
Polarizability polarizability  67 
Other results Spin   0  
Number of basis functions   1  
Diagnostics   0  
Conformations   1