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

All data (experiment and calculated) in the CCCBDB for SCN- (thiocyanide anion)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   194  
Energy 298.15K   177  
Atomization Enthalpy 298.15K  145 
Atomization Enthalpy 0K  145 
Entropy (298.15K) entropy  172 
Entropy at any temperature   172  
Integrated Heat Capacity integrated heat capacity  172 
Heat Capacity (Cp) Heat capacity  172 
Nuclear Repulsion Energy   185  
HOMO-LUMO Energies HOMO energies   185  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  185  
Internal Coordinates bond lengths bond angles  185 
Products of moments of inertia moments of inertia  180 
Rotational Constants rotational constants  185 
Point Group  186 
Vibrations Vibrational Frequencies vibrations  184 
Vibrational Intensities  182 
Zero-point energies  184 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   105  
Dipole dipole  110 
Quadrupole quadrupole  107 
Polarizability polarizability  110 
Other results Spin   3  
Number of basis functions   4  
Diagnostics   0  
Conformations   1