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 NH (Imidogen)

1907021335
Other names
Imidogen; Imino;
INChI
InChI=1S/HN/h1H

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   644  
Energy 298.15K   353  
Atomization Enthalpy 298.15K x57x
Atomization Enthalpy 0K x257x
Entropy (298.15K) entropy x26x
Entropy at any temperature   26  
Integrated Heat Capacity integrated heat capacity x26x
Heat Capacity (Cp) Heat capacity x26x
Nuclear Repulsion Energy   594  
HOMO-LUMO Energies HOMO energies   553  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x540  
Internal Coordinates bond lengths bond angles x538x
Products of moments of inertia moments of inertia x559x
Rotational Constants rotational constants x570x
Point Group  603 
Vibrations Vibrational Frequencies vibrations fun. har.329x
Vibrational Intensities  1278 
Zero-point energies  329 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   10  
Electronic States Electronic states x 289  
Electrostatics Atom charges   350  
Dipole dipole x367x
Quadrupole quadrupole  357 
Polarizability polarizability  371 
Other results Spin   317  
Number of basis functions   96  
Conformations   1