return to home page

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

All data (experiment and calculated) in the CCCBDB for F3NO (Nitrogen trifluoride oxide)

Other names
AMOX; Nitrogen fluoride oxide; Nitrogen Fluoride oxide (F3NO); Nitrogen fluoride oxide (NF3O); Nitrogen trifluoride oxide; Trifluoramine oxide; Trifluoroamine oxide;
INChI
InChI=1/F3NO/c1-4(2,3)5

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   203  
Energy 298.15K   188  
Atomization Enthalpy 298.15K x186x
Atomization Enthalpy 0K x191x
Entropy (298.15K) entropy x174x
Entropy at any temperature   174  
Integrated Heat Capacity integrated heat capacity x174x
Heat Capacity (Cp) Heat capacity x174x
Nuclear Repulsion Energy   180  
HOMO-LUMO Energies HOMO energies   171  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x155  
Internal Coordinates bond lengths bond angles x155x
Products of moments of inertia moments of inertia  171 
Rotational Constants rotational constants  175 
Point Group  175 
Vibrations Vibrational Frequencies vibrations  176 
Vibrational Intensities  174 
Zero-point energies  176 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole  149 
Quadrupole quadrupole  91 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1