return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for H2NO (nitroxide)

1907021335
INChI
InChI=1S/H2NO/c1-2/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   1024  
Energy 298.15K   583  
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   1026  
HOMO-LUMO Energies HOMO energies   861  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  696  
Internal Coordinates bond lengths bond angles  696 
Products of moments of inertia moments of inertia x978x
Rotational Constants rotational constants x994x
Point Group  1028 
Vibrations Vibrational Frequencies vibrations  992 
Vibrational Intensities  868 
Zero-point energies  992 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   10  
Electronic States Electronic states x 0  
Electrostatics Atom charges   602  
Dipole dipole  771 
Quadrupole quadrupole  663 
Polarizability polarizability  628 
Other results Spin   1026  
Number of basis functions   61  
Conformations   2 x