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

All data (experiment and calculated) in the CCCBDB for HCCCl (Chloroacetylene)

Other names
Ethyne, chloro-; Acetylene, chloro-; Chloroethyne; Ethynyl chloride; Monochloroacetylene;

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   0  
Energy 298.15K   0  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   0  
HOMO-LUMO Energies HOMO energies   0  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x0  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  0 
Rotational Constants rotational constants x0x
Point Group  1 
Vibrations Vibrational Frequencies vibrations x0x
Vibrational Intensities  0 
Zero-point energies x0x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   0  
Dipole dipole x0x
Quadrupole quadrupole  0 
Polarizability polarizability  0 
Other results Spin   0  
Number of basis functions   0  
Diagnostics   0  
Conformations   0