return to home page

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

All data (experiment and calculated) in the CCCBDB for NS- (nitrogen sulfide anion)

INChI
InChI=1S/NS/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      
Enthalpy 0K enthalpy of formation      
Energy 0K   863  
Energy 298.15K   31  
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   862  
HOMO-LUMO Energies HOMO energies   862  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  862  
Internal Coordinates bond lengths bond angles  862 
Products of moments of inertia moments of inertia  833 
Rotational Constants rotational constants  857 
Point Group  863 
Vibrations Vibrational Frequencies vibrations  857 
Vibrational Intensities  766 
Zero-point energies  857 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 236  
Electrostatics Atom charges   482  
Dipole dipole  569 
Quadrupole quadrupole  537 
Polarizability polarizability  475 
Other results Spin   631  
Number of basis functions   35  
Diagnostics   1  
Conformations   1