return to home page

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

All data (experiment and calculated) in the CCCBDB for ZnCH3 (Zinc monomethyl)

INChI
InChI=1S/CH3.Zn/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   180  
Energy 298.15K   7  
Atomization Enthalpy 298.15K  6 
Atomization Enthalpy 0K  147 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   178  
HOMO-LUMO Energies HOMO energies   178  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  178  
Internal Coordinates bond lengths bond angles  178 
Products of moments of inertia moments of inertia  10 
Rotational Constants rotational constants  11 
Point Group  179 
Vibrations Vibrational Frequencies vibrations  178 
Vibrational Intensities  160 
Zero-point energies  178 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   103  
Dipole dipole  103 
Quadrupole quadrupole  103 
Polarizability polarizability  91 
Other results Spin   176  
Number of basis functions   19  
Diagnostics   0  
Conformations   1