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 CF3Cl (Methane, chlorotrifluoro-)

Other names
Arcton 3; Chlorotrifluoromethane; F 13; FC 13; Freon 13; Frigen 13; Genetron 13; Halocarbon 13/ucon 13; Methane, chlorotrifluoro-; Monochlorotrifluoromethane; R 13; Refrigerant 13; Trifluoromethyl Chloride; UN 1022; Trifluorochloromethane; Trifluoromonochlorocarbon;

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   230  
Energy 298.15K   175  
Atomization Enthalpy 298.15K x169x
Atomization Enthalpy 0K x176x
Entropy (298.15K) entropy x171x
Entropy at any temperature   171  
Integrated Heat Capacity integrated heat capacity x171x
Heat Capacity (Cp) Heat capacity x171x
Nuclear Repulsion Energy   206  
HOMO-LUMO Energies HOMO energies   199  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x189  
Internal Coordinates bond lengths bond angles x189x
Products of moments of inertia moments of inertia x200x
Rotational Constants rotational constants x204x
Point Group  204 
Vibrations Vibrational Frequencies vibrations x1818x
Vibrational Intensities x216x
Zero-point energies x202x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   160  
Dipole dipole x171x
Quadrupole quadrupole  166 
Polarizability polarizability x150x
Other results Spin   0  
Number of basis functions   6  
Conformations   1  
2015 06 10 17:36