return to home page

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

All data (experiment and calculated) in the CCCBDB for CH2CHCl (Ethene, chloro-)

Other names
Chlorethene; Chlorethylene; Chloroethene; Chloroethylene; Chlorure de vinyle; Cloruro di vinile; Ethene, chloro-; Ethylene monochloride; Ethylene, chloro-; Monochloroethene; Monochloroethylene; Rcra waste number U043; Vinyl chloride monomer; Vinylchlorid; Winylu chlorek; VC; Vinyl C monomer; Vinyl chloride; Vinyl chloride, inhibited; Trovidur; Vinyle(chlorure de); UN 1086; VCM; Vinile;

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   264  
Energy 298.15K   227  
Atomization Enthalpy 298.15K x220x
Atomization Enthalpy 0K  225 
Entropy (298.15K) entropy x208x
Entropy at any temperature   208  
Integrated Heat Capacity integrated heat capacity x208x
Heat Capacity (Cp) Heat capacity x208x
Nuclear Repulsion Energy   227  
HOMO-LUMO Energies HOMO energies   219  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x198  
Internal Coordinates bond lengths bond angles x198x
Products of moments of inertia moments of inertia x206x
Rotational Constants rotational constants x211x
Point Group  212 
Vibrations Vibrational Frequencies vibrations x208x
Vibrational Intensities  202 
Zero-point energies x208x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   169  
Dipole dipole x166x
Quadrupole quadrupole  159 
Polarizability polarizability  143 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1