return to home page

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

All data (experiment and calculated) in the CCCBDB for ONNO (NO dimer)

INChI
InChI=1S/N2O2/c3-1-2-4

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   103  
Energy 298.15K   85  
Atomization Enthalpy 298.15K  77 
Atomization Enthalpy 0K  76 
Entropy (298.15K) entropy  75 
Entropy at any temperature   75  
Integrated Heat Capacity integrated heat capacity  75 
Heat Capacity (Cp) Heat capacity  75 
Nuclear Repulsion Energy   102  
HOMO-LUMO Energies HOMO energies   73  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x92  
Internal Coordinates bond lengths bond angles x92x
Products of moments of inertia moments of inertia x96x
Rotational Constants rotational constants x98x
Point Group  103 
Vibrations Vibrational Frequencies vibrations  98 
Vibrational Intensities  84 
Zero-point energies  98 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   63  
Dipole dipole  63 
Quadrupole quadrupole  63 
Polarizability polarizability  64 
Other results Spin   0  
Number of basis functions   17  
Diagnostics   3  
Conformations   3 x