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

All data (experiment and calculated) in the CCCBDB for H2- (hydrogen diatomic anion)


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      
Energy 0K   267  
Energy 298.15K   67  
Atomization Enthalpy 298.15K  5 
Atomization Enthalpy 0K  214 
Entropy (298.15K) entropy  53 
Entropy at any temperature   53  
Integrated Heat Capacity integrated heat capacity  53 
Heat Capacity (Cp) Heat capacity  53 
Nuclear Repulsion Energy   261  
HOMO-LUMO Energies HOMO energies   261  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  247  
Internal Coordinates bond lengths bond angles  247 
Products of moments of inertia moments of inertia  76 
Rotational Constants rotational constants  80 
Point Group  262 
Vibrations Vibrational Frequencies vibrations  261 
Vibrational Intensities  235 
Zero-point energies  261 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   132  
Dipole dipole  144 
Quadrupole quadrupole  142 
Polarizability polarizability  140 
Other results Spin   237  
Number of basis functions   8  
Diagnostics   1  
Conformations   1