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 AsH (Arsenic monohydride)


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   627  
Energy 298.15K   17  
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   619  
HOMO-LUMO Energies HOMO energies   620  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x620  
Internal Coordinates bond lengths bond angles x620x
Products of moments of inertia moments of inertia x604x
Rotational Constants rotational constants x617x
Point Group  623 
Vibrations Vibrational Frequencies vibrations x617x
Vibrational Intensities  557 
Zero-point energies x617x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 343  
Electrostatics Atom charges   359  
Dipole dipole  429 
Quadrupole quadrupole  394 
Polarizability polarizability  294 
Other results Spin   277  
Number of basis functions   59  
Conformations   1  
2015 06 10 17:36