return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for HCN- (Hydrogen cyanide anion)

1907021335
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   59  
Energy 298.15K   48  
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   48  
HOMO-LUMO Energies HOMO energies   49  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  62  
Internal Coordinates bond lengths bond angles  62 
Products of moments of inertia moments of inertia  46 
Rotational Constants rotational constants  49 
Point Group  52 
Vibrations Vibrational Frequencies vibrations  48 
Vibrational Intensities  251 
Zero-point energies  48 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   26  
Dipole dipole  42 
Quadrupole quadrupole  35 
Polarizability polarizability  159 
Other results Spin   48  
Number of basis functions   107  
Conformations   2 x