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

All data (experiment and calculated) in the CCCBDB for NH3O (Ammonia Oxide)

Other names
amine oxide;
INChI
InChI=1S/H3NO/c1-2/h1H3

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   228  
Energy 298.15K   8  
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   227  
HOMO-LUMO Energies HOMO energies   221  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  223  
Internal Coordinates bond lengths bond angles  223 
Products of moments of inertia moments of inertia  217 
Rotational Constants rotational constants  222 
Point Group  228 
Vibrations Vibrational Frequencies vibrations  222 
Vibrational Intensities  206 
Zero-point energies  222 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   124  
Dipole dipole  124 
Quadrupole quadrupole  124 
Polarizability polarizability  123 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1