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

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

INChI
InChI=1S/CNS/c2-1-3/q-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   187  
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   179  
HOMO-LUMO Energies HOMO energies   179  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  179  
Internal Coordinates bond lengths bond angles  179 
Products of moments of inertia moments of inertia  174 
Rotational Constants rotational constants  179 
Point Group  180 
Vibrations Vibrational Frequencies vibrations  179 
Vibrational Intensities  177 
Zero-point energies  179 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   107  
Dipole dipole  107 
Quadrupole quadrupole  107 
Polarizability polarizability  107 
Other results Spin   4  
Number of basis functions   30  
Diagnostics   0  
Conformations   1