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

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


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   533  
Energy 298.15K   14  
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   529  
HOMO-LUMO Energies HOMO energies   312  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  521  
Internal Coordinates bond lengths bond angles  521 
Products of moments of inertia moments of inertia  467 
Rotational Constants rotational constants  478 
Point Group  530 
Vibrations Vibrational Frequencies vibrations  493 
Vibrational Intensities  443 
Zero-point energies  493 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   283  
Dipole dipole  302 
Quadrupole quadrupole  297 
Polarizability polarizability  241 
Other results Spin   516  
Number of basis functions   34  
Diagnostics   0  
Conformations   2 x