return to home page

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   204  
Energy 298.15K   10  
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   199  
HOMO-LUMO Energies HOMO energies   199  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  199  
Internal Coordinates bond lengths bond angles  199 
Products of moments of inertia moments of inertia  192 
Rotational Constants rotational constants  199 
Point Group  200 
Vibrations Vibrational Frequencies vibrations x210x
Vibrational Intensities  200 
Zero-point energies  210 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   120  
Dipole dipole  123 
Quadrupole quadrupole  122 
Polarizability polarizability  123 
Other results Spin   4  
Number of basis functions   30  
Diagnostics   0  
Conformations   1