return to home page

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

All data (experiment and calculated) in the CCCBDB for AsH (Arsenic monohydride)

INChI
InChI=1S/AsH/h1H

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   612  
Energy 298.15K   18  
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   605  
HOMO-LUMO Energies HOMO energies   604  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x604  
Internal Coordinates bond lengths bond angles x604x
Products of moments of inertia moments of inertia x590x
Rotational Constants rotational constants x603x
Point Group  607 
Vibrations Vibrational Frequencies vibrations x602x
Vibrational Intensities  556 
Zero-point energies x602x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 337  
Electrostatics Atom charges   345  
Dipole dipole  410 
Quadrupole quadrupole  377 
Polarizability polarizability  273 
Other results Spin   268  
Number of basis functions   30  
Diagnostics   0  
Conformations   1