return to home page

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

All data (experiment and calculated) in the CCCBDB for ZnCH2 (Zinc methylene)


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   545  
Energy 298.15K   23  
Atomization Enthalpy 298.15K  18 
Atomization Enthalpy 0K  444 
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   547  
HOMO-LUMO Energies HOMO energies   545  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  545  
Internal Coordinates bond lengths bond angles  545 
Products of moments of inertia moments of inertia  528 
Rotational Constants rotational constants  545 
Point Group  548 
Vibrations Vibrational Frequencies vibrations x530x
Vibrational Intensities  492 
Zero-point energies x530x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 350  
Electrostatics Atom charges   321  
Dipole dipole  318 
Quadrupole quadrupole  312 
Polarizability polarizability  288 
Other results Spin   194  
Number of basis functions   3  
Diagnostics   0  
Conformations   2 x