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

All data (experiment and calculated) in the CCCBDB for HOCN (cyanic acid)

INChI
InChI=1/CHNO/c2-1-3/h3H

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   241  
Energy 298.15K   223  
Atomization Enthalpy 298.15K  204 
Atomization Enthalpy 0K  206 
Entropy (298.15K) entropy  186 
Entropy at any temperature   186  
Integrated Heat Capacity integrated heat capacity  186 
Heat Capacity (Cp) Heat capacity  186 
Nuclear Repulsion Energy   216  
HOMO-LUMO Energies HOMO energies   213  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  201  
Internal Coordinates bond lengths bond angles  201 
Products of moments of inertia moments of inertia  210 
Rotational Constants rotational constants  216 
Point Group  217 
Vibrations Vibrational Frequencies vibrations x214x
Vibrational Intensities  212 
Zero-point energies  214 
Vibrational scaling factors  
Anharmonic frequencies and constants   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   135  
Dipole dipole  135 
Quadrupole quadrupole  135 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   30  
Diagnostics   5  
Conformations   1