return to home page

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

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

INChI
InChI=1S/CHN/c1-2/h1H/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   227  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
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   224  
HOMO-LUMO Energies HOMO energies   223  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  223  
Internal Coordinates bond lengths bond angles  223 
Products of moments of inertia moments of inertia  215 
Rotational Constants rotational constants  222 
Point Group  225 
Vibrations Vibrational Frequencies vibrations  222 
Vibrational Intensities  209 
Zero-point energies  222 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   127  
Dipole dipole  130 
Quadrupole quadrupole  129 
Polarizability polarizability  130 
Other results Spin   219  
Number of basis functions   33  
Diagnostics   0  
Conformations   2 x