National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

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;

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   457  
Energy 298.15K   66  
Atomization Enthalpy 298.15K x58x
Atomization Enthalpy 0K x61x
Entropy (298.15K) entropy x37x
Entropy at any temperature   37  
Integrated Heat Capacity integrated heat capacity x37x
Heat Capacity (Cp) Heat capacity x37x
Nuclear Repulsion Energy   435  
HOMO-LUMO Energies HOMO energies   365  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x396  
Internal Coordinates bond lengths bond angles x396x
Products of moments of inertia moments of inertia x415x
Rotational Constants rotational constants x422x
Point Group  436 
Vibrations Vibrational Frequencies vibrations x422x
Vibrational Intensities  513 
Zero-point energies x422x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   227  
Dipole dipole  275 
Quadrupole quadrupole  274 
Polarizability polarizability  233 
Other results Spin   0  
Number of basis functions   66  
Conformations   1  
2015 06 10 17:36