return to home page

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

All data (experiment and calculated) in the CCCBDB for CN- (cyanide anion)

Other names
Cyanide;
INChI
InChI=1S/CN/c1-2/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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   255  
Energy 298.15K   239  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  220 
Entropy at any temperature   220  
Integrated Heat Capacity integrated heat capacity  220 
Heat Capacity (Cp) Heat capacity  220 
Nuclear Repulsion Energy   248  
HOMO-LUMO Energies HOMO energies   248  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x233  
Internal Coordinates bond lengths bond angles x233x
Products of moments of inertia moments of inertia  241 
Rotational Constants rotational constants  248 
Point Group  249 
Vibrations Vibrational Frequencies vibrations x249x
Vibrational Intensities  224 
Zero-point energies x249x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   133  
Dipole dipole  138 
Quadrupole quadrupole  138 
Polarizability polarizability  139 
Other results Spin   20  
Number of basis functions   32  
Diagnostics   1  
Conformations   1