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

All data (experiment and calculated) in the CCCBDB for NCO- (cyanate)

Other names
cyanate; isocyanate; cyanato anion; isocyanato anion;
INChI
InChI=1S/CHNO/c2-1-3/h3H/p-1

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   215  
Energy 298.15K   11  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   210  
HOMO-LUMO Energies HOMO energies   210  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  210  
Internal Coordinates bond lengths bond angles  210 
Products of moments of inertia moments of inertia  202 
Rotational Constants rotational constants  210 
Point Group  211 
Vibrations Vibrational Frequencies vibrations x220x
Vibrational Intensities  210 
Zero-point energies  220 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   120  
Dipole dipole  130 
Quadrupole quadrupole  126 
Polarizability polarizability  130 
Other results Spin   4  
Number of basis functions   4  
Diagnostics   0  
Conformations   1