return to home page

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

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

INChI
InChI=1S/HHe/h1H/q+1

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   241  
Energy 298.15K   8  
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   234  
HOMO-LUMO Energies HOMO energies   234  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  234  
Internal Coordinates bond lengths bond angles  234 
Products of moments of inertia moments of inertia  229 
Rotational Constants rotational constants  234 
Point Group  235 
Vibrations Vibrational Frequencies vibrations  247 
Vibrational Intensities  227 
Zero-point energies  247 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   127  
Dipole dipole  134 
Quadrupole quadrupole  131 
Polarizability polarizability  127 
Other results Spin   2  
Number of basis functions   5  
Diagnostics   0  
Conformations   1