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

All data (experiment and calculated) in the CCCBDB for NaCl (Sodium Chloride)

Other names
Ayr; Common salt; Dendritis; Extra fine 200 salt; Extra fine 325 salt; Flexivial; Gingivyl; Halite; Hyposaline; Iodized salt; Natriumchlorid; Purex; Rock salt; Saline; Salt; Sea salt; Slow Sodium; Sodium chloric; Sodium Chloride; Sodium chloride (Na4Cl4); Sodium chloride (NaCl); Sodium chloride brine, purified; Sodium chloride, hypertonic; Sodium chloride, isotonic; Sodium monochloride; SS Salt; Sterling; Table salt; TOP FLAKE; USP sodium chloride; Trisodium trichloride; White crystal;
INChI
InChI=1/ClH.Na/h1H;/q;+1/p-1

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   244  
Energy 298.15K   212  
Atomization Enthalpy 298.15K x205x
Atomization Enthalpy 0K x210x
Entropy (298.15K) entropy x190x
Entropy at any temperature   190  
Integrated Heat Capacity integrated heat capacity x190x
Heat Capacity (Cp) Heat capacity x190x
Nuclear Repulsion Energy   215  
HOMO-LUMO Energies HOMO energies   193  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x197  
Internal Coordinates bond lengths bond angles x197x
Products of moments of inertia moments of inertia x207x
Rotational Constants rotational constants x210x
Point Group  217 
Vibrations Vibrational Frequencies vibrations x209x
Vibrational Intensities  193 
Zero-point energies x209x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   144  
Dipole dipole x150x
Quadrupole quadrupole  144 
Polarizability polarizability  132 
Other results Spin   13  
Number of basis functions   5  
Diagnostics   5  
Conformations   1