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

All data (experiment and calculated) in the CCCBDB for Cl3- (trichloride anion)


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   327  
Energy 298.15K   10  
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   328  
HOMO-LUMO Energies HOMO energies   328  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  328  
Internal Coordinates bond lengths bond angles  328 
Products of moments of inertia moments of inertia  320 
Rotational Constants rotational constants  328 
Point Group  329 
Vibrations Vibrational Frequencies vibrations x327x
Vibrational Intensities  293 
Zero-point energies  327 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   194  
Dipole dipole  261 
Quadrupole quadrupole  230 
Polarizability polarizability  197 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1