return to home page

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

All data (experiment and calculated) in the CCCBDB for SCN (thiocyanato radical)

INChI
InChI=1/CNS/c2-1-3

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   240  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  8 
Atomization Enthalpy 0K  192 
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   235  
HOMO-LUMO Energies HOMO energies   232  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  232  
Internal Coordinates bond lengths bond angles  232 
Products of moments of inertia moments of inertia  225 
Rotational Constants rotational constants  232 
Point Group  236 
Vibrations Vibrational Frequencies vibrations x232x
Vibrational Intensities  213 
Zero-point energies x232x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   144  
Dipole dipole  144 
Quadrupole quadrupole  144 
Polarizability polarizability  129 
Other results Spin   219  
Number of basis functions   30  
Diagnostics   0  
Conformations   1