return to home page

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

All data (experiment and calculated) in the CCCBDB for N2O+ (Nitrous oxide cation)

INChI
InChI=1S/N2O/c1-2-3/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   261  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   256  
HOMO-LUMO Energies HOMO energies   255  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  254  
Internal Coordinates bond lengths bond angles  254 
Products of moments of inertia moments of inertia  248 
Rotational Constants rotational constants  255 
Point Group  257 
Vibrations Vibrational Frequencies vibrations  272 
Vibrational Intensities  241 
Zero-point energies  272 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   147  
Dipole dipole  151 
Quadrupole quadrupole  151 
Polarizability polarizability  136 
Other results Spin   246  
Number of basis functions   36  
Diagnostics   1  
Conformations   1