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

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


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   259  
Energy 298.15K   225  
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   234  
HOMO-LUMO Energies HOMO energies   232  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  218  
Internal Coordinates bond lengths bond angles  218 
Products of moments of inertia moments of inertia  225 
Rotational Constants rotational constants  233 
Point Group  235 
Vibrations Vibrational Frequencies vibrations x229x
Vibrational Intensities  227 
Zero-point energies  229 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole  146 
Quadrupole quadrupole  144 
Polarizability polarizability  146 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1