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

All data (experiment and calculated) in the CCCBDB for Cl2 (Chlorine diatomic)

Other names
Bertholite; Chloor; Chlor; Chlore; Chlorine; Chlorine mol.; Cloro; Molecular chlorine; UN 1017; dichlorine;
INChI
InChI=1/Cl2/c1-2

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 x    
Energy 0K   1184  
Energy 298.15K   282  
Atomization Enthalpy 298.15K x262x
Atomization Enthalpy 0K x264x
Entropy (298.15K) entropy x255x
Entropy at any temperature   255  
Integrated Heat Capacity integrated heat capacity x255x
Heat Capacity (Cp) Heat capacity x255x
Nuclear Repulsion Energy   1117  
HOMO-LUMO Energies HOMO energies   910  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x1078  
Internal Coordinates bond lengths bond angles x1078x
Products of moments of inertia moments of inertia x1107x
Rotational Constants rotational constants x1120x
Point Group  1101 
Vibrations Vibrational Frequencies vibrations x1119x
Vibrational Intensities  1088 
Zero-point energies x1119x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   582  
Dipole dipole x683x
Quadrupole quadrupole x614x
Polarizability polarizability  573 
Other results Spin   6  
Number of basis functions   68  
Diagnostics   6  
Conformations   1