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 CF3CF2Cl (pentafluorochloroethane)

Other names
Ethane, chloropentafluoro-; Pentafluoroethyl chloride; F-115; Fluorocarbon 115; Freon 115; FC 115; R 115; 1-Chloro-1,1,2,2,2-Pentafluoroethane; Chloropentafluoroethane; Monochloropentafluoroethane; 1-chloro-1,1,2,2,2-pentafluoroethane;

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      
Energy 0K   247  
Energy 298.15K   4  
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   257  
HOMO-LUMO Energies HOMO energies   243  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  243  
Internal Coordinates bond lengths bond angles  243 
Products of moments of inertia moments of inertia  234 
Rotational Constants rotational constants  240 
Point Group  259 
Vibrations Vibrational Frequencies vibrations  4284 
Vibrational Intensities  236 
Zero-point energies  238 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   155  
Dipole dipole x209x
Quadrupole quadrupole  183 
Polarizability polarizability  148 
Other results Spin   0  
Number of basis functions   25  
Conformations   1  
2015 06 10 17:36