return to home page

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

All data (experiment and calculated) in the CCCBDB for NS (Mononitrogen monosulfide)

Other names
Nitrogen sulfide; Sulfur nitride;
INChI
InChI=1/NS/c1-2

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 x    
Energy 0K   276  
Energy 298.15K   247  
Atomization Enthalpy 298.15K x240x
Atomization Enthalpy 0K x246x
Entropy (298.15K) entropy x233x
Entropy at any temperature   233  
Integrated Heat Capacity integrated heat capacity x233x
Heat Capacity (Cp) Heat capacity x233x
Nuclear Repulsion Energy   250  
HOMO-LUMO Energies HOMO energies   223  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x213  
Internal Coordinates bond lengths bond angles x213x
Products of moments of inertia moments of inertia x223x
Rotational Constants rotational constants x228x
Point Group  232 
Vibrations Vibrational Frequencies vibrations x225x
Vibrational Intensities  206 
Zero-point energies x225x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   170  
Dipole dipole x150x
Quadrupole quadrupole  151 
Polarizability polarizability  144 
Other results Spin   172  
Number of basis functions   35  
Diagnostics   5  
Conformations   1