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

All data (experiment and calculated) in the CCCBDB for NF3 (Nitrogen trifluoride)

Other names
Nitrogen fluoride; Nitrogen fluoride (NF3); Nitrogen trifluoride; Perfluoroammonia; Trifluoroamine; Trifluoroammonia; UN 2451;
INChI
InChI=1/F3N/c1-4(2)3

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   271  
Energy 298.15K   227  
Atomization Enthalpy 298.15K x220x
Atomization Enthalpy 0K x221x
Entropy (298.15K) entropy x190x
Entropy at any temperature   190  
Integrated Heat Capacity integrated heat capacity x190x
Heat Capacity (Cp) Heat capacity x190x
Nuclear Repulsion Energy   230  
HOMO-LUMO Energies HOMO energies   225  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x200  
Internal Coordinates bond lengths bond angles x200x
Products of moments of inertia moments of inertia x217x
Rotational Constants rotational constants x222x
Point Group  222 
Vibrations Vibrational Frequencies vibrations x221x
Vibrational Intensities x212x
Zero-point energies x221x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   165  
Dipole dipole x168x
Quadrupole quadrupole  160 
Polarizability polarizability  143 
Other results Spin   10  
Number of basis functions   34  
Diagnostics   5  
Conformations   1