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 NH2NO2 (nitramide)

1907021335
INChI
InChI=1S/H2N2O2/c1-2(3)4/h1H2

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   459  
Energy 298.15K   435  
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   460  
HOMO-LUMO Energies HOMO energies   418  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  459  
Internal Coordinates bond lengths bond angles  459 
Products of moments of inertia moments of inertia  451 
Rotational Constants rotational constants  459 
Point Group  462 
Vibrations Vibrational Frequencies vibrations fun. 459x
Vibrational Intensities  433 
Zero-point energies x459x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   10  
Electronic States Electronic states x 0  
Electrostatics Atom charges   276  
Dipole dipole  355 
Quadrupole quadrupole  310 
Polarizability polarizability  313 
Other results Spin   0  
Number of basis functions   0  
Conformations   2 x