return to home page

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

All data (experiment and calculated) in the CCCBDB for H (Hydrogen atom)

Other names
H-atom; Hydrogen; Hydrogen atom; Hydrogen radical;

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 x    
Energy 0K   420  
Energy 298.15K   357  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K x0x
Entropy (298.15K) entropy x336x
Entropy at any temperature   336  
Integrated Heat Capacity integrated heat capacity x336x
Heat Capacity (Cp) Heat capacity x336x
Nuclear Repulsion Energy   58  
HOMO-LUMO Energies HOMO energies   197  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  3  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  0 
Rotational Constants rotational constants  0 
Point Group  296 
Vibrations Vibrational Frequencies vibrations  0 
Vibrational Intensities  0 
Zero-point energies x0x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   183  
Dipole dipole x153x
Quadrupole quadrupole  149 
Polarizability polarizability x107x
Other results Spin   175  
Number of basis functions   8  
Diagnostics   5  
Conformations   1