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

All data (experiment and calculated) in the CCCBDB for C2Cl2 (dichloroacetylene)

INChI
InChI=1/C2Cl2/c3-1-2-4

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   234  
Energy 298.15K   208  
Atomization Enthalpy 298.15K x201x
Atomization Enthalpy 0K  206 
Entropy (298.15K) entropy x190x
Entropy at any temperature   190  
Integrated Heat Capacity integrated heat capacity  190 
Heat Capacity (Cp) Heat capacity  190 
Nuclear Repulsion Energy   203  
HOMO-LUMO Energies HOMO energies   193  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x195  
Internal Coordinates bond lengths bond angles x195x
Products of moments of inertia moments of inertia  200 
Rotational Constants rotational constants  202 
Point Group  206 
Vibrations Vibrational Frequencies vibrations x203x
Vibrational Intensities  199 
Zero-point energies x203x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   165  
Dipole dipole  164 
Quadrupole quadrupole  161 
Polarizability polarizability  86 
Other results Spin   9  
Number of basis functions   5  
Diagnostics   5  
Conformations   1