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

All data (experiment and calculated) in the CCCBDB for NaH (sodium hydride)

Other names
NAH 80; Sodium hydride; Sodium hydride (NaH); UN 1427;
INChI
InChI=1/Na.H

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   601  
Energy 298.15K   238  
Atomization Enthalpy 298.15K x226x
Atomization Enthalpy 0K x231x
Entropy (298.15K) entropy x200x
Entropy at any temperature   200  
Integrated Heat Capacity integrated heat capacity x200x
Heat Capacity (Cp) Heat capacity x200x
Nuclear Repulsion Energy   574  
HOMO-LUMO Energies HOMO energies   489  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x506  
Internal Coordinates bond lengths bond angles x506x
Products of moments of inertia moments of inertia x548x
Rotational Constants rotational constants x556x
Point Group  574 
Vibrations Vibrational Frequencies vibrations x557x
Vibrational Intensities  507 
Zero-point energies x557x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   333  
Dipole dipole  395 
Quadrupole quadrupole  366 
Polarizability polarizability  323 
Other results Spin   10  
Number of basis functions   55  
Diagnostics   5  
Conformations   1