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

All data (experiment and calculated) in the CCCBDB for HeH (Helium hydride)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   20  
Energy 298.15K   2  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   20  
HOMO-LUMO Energies HOMO energies   19  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  20  
Internal Coordinates bond lengths bond angles  19 
Products of moments of inertia moments of inertia  16 
Rotational Constants rotational constants  18 
Point Group  21 
Vibrations Vibrational Frequencies vibrations  18 
Vibrational Intensities  18 
Zero-point energies  18 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   13  
Dipole dipole  13 
Quadrupole quadrupole  11 
Polarizability polarizability  12 
Other results Spin   11  
Number of basis functions   5  
Diagnostics   0  
Conformations   1