return to home page

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

All data (experiment and calculated) in the CCCBDB for NO- (nitric oxide anion)

INChI
InChI=1S/NO/c1-2/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   507  
Energy 298.15K   239  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  206 
Entropy at any temperature   206  
Integrated Heat Capacity integrated heat capacity  206 
Heat Capacity (Cp) Heat capacity  206 
Nuclear Repulsion Energy   500  
HOMO-LUMO Energies HOMO energies   497  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x470  
Internal Coordinates bond lengths bond angles x470x
Products of moments of inertia moments of inertia x480x
Rotational Constants rotational constants x497x
Point Group  501 
Vibrations Vibrational Frequencies vibrations x498x
Vibrational Intensities  464 
Zero-point energies x498x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 260  
Electrostatics Atom charges   262  
Dipole dipole  285 
Quadrupole quadrupole  281 
Polarizability polarizability  289 
Other results Spin   236  
Number of basis functions   8  
Diagnostics   1  
Conformations   1