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

All data (experiment and calculated) in the CCCBDB for H2NO3+ (Nitric Acid, Protonated)

Other names

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   299  
Energy 298.15K   6  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   298  
HOMO-LUMO Energies HOMO energies   298  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  296  
Internal Coordinates bond lengths bond angles  296 
Products of moments of inertia moments of inertia  290 
Rotational Constants rotational constants  296 
Point Group  299 
Vibrations Vibrational Frequencies vibrations  295 
Vibrational Intensities  277 
Zero-point energies  295 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   185  
Dipole dipole  251 
Quadrupole quadrupole  222 
Polarizability polarizability  189 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1