return to home page

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

All data (experiment and calculated) in the CCCBDB for HNO (Nitrosyl hydride)

Other names
Nitrosyl hydride;
INChI
InChI=1/HNO/c1-2/h1H

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   318  
Energy 298.15K   283  
Atomization Enthalpy 298.15K x276x
Atomization Enthalpy 0K x279x
Entropy (298.15K) entropy x241x
Entropy at any temperature   241  
Integrated Heat Capacity integrated heat capacity x241x
Heat Capacity (Cp) Heat capacity x241x
Nuclear Repulsion Energy   272  
HOMO-LUMO Energies HOMO energies   261  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x226  
Internal Coordinates bond lengths bond angles x226x
Products of moments of inertia moments of inertia x246x
Rotational Constants rotational constants x251x
Point Group  252 
Vibrations Vibrational Frequencies vibrations x249x
Vibrational Intensities  226 
Zero-point energies x249x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   185  
Dipole dipole x179x
Quadrupole quadrupole  171 
Polarizability polarizability  159 
Other results Spin   10  
Number of basis functions   7  
Diagnostics   6  
Conformations   1