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

All data (experiment and calculated) in the CCCBDB for NO3- (nitrate anion)

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   33  
Energy 298.15K   15  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  13 
Entropy at any temperature   13  
Integrated Heat Capacity integrated heat capacity  13 
Heat Capacity (Cp) Heat capacity  13 
Nuclear Repulsion Energy   34  
HOMO-LUMO Energies HOMO energies   34  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  33  
Internal Coordinates bond lengths bond angles  32 
Products of moments of inertia moments of inertia  33 
Rotational Constants rotational constants  34 
Point Group  35 
Vibrations Vibrational Frequencies vibrations  34 
Vibrational Intensities  32 
Zero-point energies  34 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   16  
Dipole dipole  28 
Quadrupole quadrupole  25 
Polarizability polarizability  29 
Other results Spin   14  
Number of basis functions   7  
Diagnostics   0  
Conformations   1