return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > All data for one species

All data (experiment and calculated) in the CCCBDB for NNS (Nitrogen sulfide)

1907021335
Other names
Dinitrogen-N-sulfide; Nitrous sulfide;
INChI
InChI=1S/N2S/c1-2-3

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   419  
Energy 298.15K   411  
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   418  
HOMO-LUMO Energies HOMO energies   421  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  421  
Internal Coordinates bond lengths bond angles  420 
Products of moments of inertia moments of inertia  411 
Rotational Constants rotational constants  420 
Point Group  422 
Vibrations Vibrational Frequencies vibrations fun. 418x
Vibrational Intensities  375 
Zero-point energies  418 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   248  
Dipole dipole  320 
Quadrupole quadrupole  287 
Polarizability polarizability  293 
Other results Spin   0  
Number of basis functions   33  
Conformations   1