National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   226  
Energy 298.15K   183  
Atomization Enthalpy 298.15K x180x
Atomization Enthalpy 0K x184x
Entropy (298.15K) entropy x168x
Entropy at any temperature   168  
Integrated Heat Capacity integrated heat capacity x168x
Heat Capacity (Cp) Heat capacity x168x
Nuclear Repulsion Energy   201  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x176  
Internal Coordinates bond lengths bond angles x176x
Products of moments of inertia moments of inertia  193 
Rotational Constants rotational constants  197 
Point Group  197 
Vibrations Vibrational Frequencies vibrations  1773 
Vibrational Intensities  204 
Zero-point energies  197 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   163  
Dipole dipole  166 
Quadrupole quadrupole  108 
Polarizability polarizability  145 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36