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

All data (experiment and calculated) in the CCCBDB for Ar (Argon atom)

Other names
UN 1006; UN 1951; Argon;

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 x    
Energy 0K   743  
Energy 298.15K   302  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x305x
Entropy at any temperature   305  
Integrated Heat Capacity integrated heat capacity  305 
Heat Capacity (Cp) Heat capacity x305x
Nuclear Repulsion Energy   48  
HOMO-LUMO Energies HOMO energies   167  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x3  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  0 
Rotational Constants rotational constants  0 
Point Group  539 
Vibrations Vibrational Frequencies vibrations  0 
Vibrational Intensities  0 
Zero-point energies x0x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   85  
Dipole dipole  85 
Quadrupole quadrupole  316 
Polarizability polarizability x119x
Other results Spin   6  
Number of basis functions   5  
Diagnostics   5  
Conformations   1