return to home page

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

All data (experiment and calculated) in the CCCBDB for NO+ (nitric oxide cation)

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   216  
Energy 298.15K   199  
Atomization Enthalpy 298.15K  152 
Atomization Enthalpy 0K  150 
Entropy (298.15K) entropy x183x
Entropy at any temperature   183  
Integrated Heat Capacity integrated heat capacity  183 
Heat Capacity (Cp) Heat capacity  183 
Nuclear Repulsion Energy   209  
HOMO-LUMO Energies HOMO energies   208  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x198  
Internal Coordinates bond lengths bond angles x198x
Products of moments of inertia moments of inertia x202x
Rotational Constants rotational constants x209x
Point Group  210 
Vibrations Vibrational Frequencies vibrations x210x
Vibrational Intensities  199 
Zero-point energies x210x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   113  
Dipole dipole  118 
Quadrupole quadrupole  118 
Polarizability polarizability  119 
Other results Spin   17  
Number of basis functions   33  
Diagnostics   1  
Conformations   1