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   249  
Energy 298.15K   11  
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   244  
HOMO-LUMO Energies HOMO energies   241  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  241  
Internal Coordinates bond lengths bond angles  241 
Products of moments of inertia moments of inertia  232 
Rotational Constants rotational constants  240 
Point Group  245 
Vibrations Vibrational Frequencies vibrations x240x
Vibrational Intensities  221 
Zero-point energies x240x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole  148 
Quadrupole quadrupole  146 
Polarizability polarizability  134 
Other results Spin   230  
Number of basis functions   4  
Diagnostics   0  
Conformations   1