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

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

Other names

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   265  
Energy 298.15K   240  
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   258  
HOMO-LUMO Energies HOMO energies   258  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x243  
Internal Coordinates bond lengths bond angles x243x
Products of moments of inertia moments of inertia  249 
Rotational Constants rotational constants  257 
Point Group  259 
Vibrations Vibrational Frequencies vibrations x258x
Vibrational Intensities  233 
Zero-point energies x258x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   131  
Dipole dipole  143 
Quadrupole quadrupole  141 
Polarizability polarizability  145 
Other results Spin   19  
Number of basis functions   6  
Diagnostics   1  
Conformations   1