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

All data (experiment and calculated) in the CCCBDB for HCCl (Chloromethylene)


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   719  
Energy 298.15K   20  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
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   721  
HOMO-LUMO Energies HOMO energies   721  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  720  
Internal Coordinates bond lengths bond angles  720 
Products of moments of inertia moments of inertia  703 
Rotational Constants rotational constants  719 
Point Group  722 
Vibrations Vibrational Frequencies vibrations  717 
Vibrational Intensities  630 
Zero-point energies  717 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   374  
Electrostatics Atom charges   417  
Dipole dipole  557 
Quadrupole quadrupole  491 
Polarizability polarizability  402 
Other results Spin   375  
Number of basis functions   31  
Diagnostics   0  
Conformations   2 x