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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   189  
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   187  
HOMO-LUMO Energies HOMO energies   187  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  187  
Internal Coordinates bond lengths bond angles  187 
Products of moments of inertia moments of inertia  19 
Rotational Constants rotational constants  20 
Point Group  188 
Vibrations Vibrational Frequencies vibrations  186 
Vibrational Intensities  168 
Zero-point energies  186 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   109  
Dipole dipole  108 
Quadrupole quadrupole  106 
Polarizability polarizability  97 
Other results Spin   185  
Number of basis functions   3  
Diagnostics   0  
Conformations   1