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

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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;

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   291  
Energy 298.15K   215  
Atomization Enthalpy 298.15K x208x
Atomization Enthalpy 0K x208x
Entropy (298.15K) entropy x178x
Entropy at any temperature   178  
Integrated Heat Capacity integrated heat capacity x178x
Heat Capacity (Cp) Heat capacity x178x
Nuclear Repulsion Energy   248  
HOMO-LUMO Energies HOMO energies   244  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x220  
Internal Coordinates bond lengths bond angles x220x
Products of moments of inertia moments of inertia x237x
Rotational Constants rotational constants x241x
Point Group  241 
Vibrations Vibrational Frequencies vibrations x1440x
Vibrational Intensities x250x
Zero-point energies x240x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole x198x
Quadrupole quadrupole  180 
Polarizability polarizability  161 
Other results Spin   10  
Number of basis functions   42  
Conformations   1  
2015 06 10 17:36