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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   250  
Energy 298.15K   226  
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   209  
HOMO-LUMO Energies HOMO energies   203  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x180  
Internal Coordinates bond lengths bond angles x180x
Products of moments of inertia moments of inertia x197x
Rotational Constants rotational constants x201x
Point Group  201 
Vibrations Vibrational Frequencies vibrations x202x
Vibrational Intensities x193x
Zero-point energies x202x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole x153x
Quadrupole quadrupole  147 
Polarizability polarizability  133 
Other results Spin   12  
Number of basis functions   33  
Diagnostics   5  
Conformations   1