return to home page

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

All data (experiment and calculated) in the CCCBDB for H2+ (Hydrogen cation)

INChI
InChI=1S/H2/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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   210  
Energy 298.15K   192  
Atomization Enthalpy 298.15K  145 
Atomization Enthalpy 0K  145 
Entropy (298.15K) entropy x176x
Entropy at any temperature   176  
Integrated Heat Capacity integrated heat capacity x176x
Heat Capacity (Cp) Heat capacity x176x
Nuclear Repulsion Energy   202  
HOMO-LUMO Energies HOMO energies   200  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  191  
Internal Coordinates bond lengths bond angles  191 
Products of moments of inertia moments of inertia  193 
Rotational Constants rotational constants  199 
Point Group  203 
Vibrations Vibrational Frequencies vibrations x200x
Vibrational Intensities  194 
Zero-point energies x200x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   112  
Dipole dipole  121 
Quadrupole quadrupole  117 
Polarizability polarizability x119x
Other results Spin   198  
Number of basis functions   8  
Diagnostics   0  
Conformations   1