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

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

Other names
nitrate;
INChI
InChI=1S/NO3/c2-1(3)4/q-1

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   19  
Energy 298.15K   14  
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   19  
HOMO-LUMO Energies HOMO energies   19  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  18  
Internal Coordinates bond lengths bond angles  18 
Products of moments of inertia moments of inertia  19 
Rotational Constants rotational constants  19 
Point Group  20 
Vibrations Vibrational Frequencies vibrations  20 
Vibrational Intensities  18 
Zero-point energies  20 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   18  
Dipole dipole  18 
Quadrupole quadrupole  18 
Polarizability polarizability  18 
Other results Spin   14  
Number of basis functions   32  
Diagnostics   0  
Conformations   1