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

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

All data (experiment and calculated) in the CCCBDB for AsH2 (Arsenic dihydride)


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   296  
Energy 298.15K   7  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity x0x
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   289  
HOMO-LUMO Energies HOMO energies   290  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  290  
Internal Coordinates bond lengths bond angles  290 
Products of moments of inertia moments of inertia  284 
Rotational Constants rotational constants  289 
Point Group  291 
Vibrations Vibrational Frequencies vibrations x864x
Vibrational Intensities  252 
Zero-point energies  288 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   159  
Dipole dipole  162 
Quadrupole quadrupole  159 
Polarizability polarizability  149 
Other results Spin   289  
Number of basis functions   32  
Conformations   1  
2015 06 10 17:36