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

All data (experiment and calculated) in the CCCBDB for H3+ (hydrogen trimer cation)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   220  
Energy 298.15K   189  
Atomization Enthalpy 298.15K  146 
Atomization Enthalpy 0K  146 
Entropy (298.15K) entropy  173 
Entropy at any temperature   173  
Integrated Heat Capacity integrated heat capacity  173 
Heat Capacity (Cp) Heat capacity  173 
Nuclear Repulsion Energy   212  
HOMO-LUMO Energies HOMO energies   211  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  203  
Internal Coordinates bond lengths bond angles  203 
Products of moments of inertia moments of inertia  206 
Rotational Constants rotational constants  212 
Point Group  213 
Vibrations Vibrational Frequencies vibrations x213x
Vibrational Intensities  199 
Zero-point energies x213x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   111  
Dipole dipole  123 
Quadrupole quadrupole  121 
Polarizability polarizability  125 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   1