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

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

Other names
Hydrogen; Molecular hydrogen; o-Hydrogen; p-Hydrogen; UN 1966; UN 1049; dihydrogen;
INChI
InChI=1/H2/h1H

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   795  
Energy 298.15K   296  
Atomization Enthalpy 298.15K x287x
Atomization Enthalpy 0K x288x
Entropy (298.15K) entropy x254x
Entropy at any temperature   254  
Integrated Heat Capacity integrated heat capacity x254x
Heat Capacity (Cp) Heat capacity x254x
Nuclear Repulsion Energy   264  
HOMO-LUMO Energies HOMO energies   722  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x679  
Internal Coordinates bond lengths bond angles x679x
Products of moments of inertia moments of inertia x703x
Rotational Constants rotational constants x707x
Point Group  714 
Vibrations Vibrational Frequencies vibrations x705x
Vibrational Intensities  672 
Zero-point energies x705x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   379  
Dipole dipole x427x
Quadrupole quadrupole x387x
Polarizability polarizability x349x
Other results Spin   25  
Number of basis functions   8  
Diagnostics   6  
Conformations   1