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

All data (experiment and calculated) in the CCCBDB for HNCO (Isocyanic acid)

Other names
Carbimide; Hydrogen isocyanate; Isocyanic acid; nitrosyl hydride;

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   294  
Energy 298.15K   263  
Atomization Enthalpy 298.15K x254x
Atomization Enthalpy 0K x254x
Entropy (298.15K) entropy x221x
Entropy at any temperature   221  
Integrated Heat Capacity integrated heat capacity x221x
Heat Capacity (Cp) Heat capacity x221x
Nuclear Repulsion Energy   251  
HOMO-LUMO Energies HOMO energies   239  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x207  
Internal Coordinates bond lengths bond angles x207x
Products of moments of inertia moments of inertia x224x
Rotational Constants rotational constants x231x
Point Group  233 
Vibrations Vibrational Frequencies vibrations x230x
Vibrational Intensities  223 
Zero-point energies x230x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   177  
Dipole dipole  166 
Quadrupole quadrupole  158 
Polarizability polarizability  142 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1