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

All data (experiment and calculated) in the CCCBDB for CHF3 (Methane, trifluoro-)

Other names
Arcton; Arcton 1; Carbon trifluoride; Fluoroform; Fluoryl; Freon 23; Freon F-23; Genetron 23; Halocarbon 23; Methane, trifluoro-; Methyl trifluoride; R 23; Trifluoromethane; UN 1984;
INChI
InChI=1/CHF3/c2-1(3)4/h1H

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   259  
Energy 298.15K   227  
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   218  
HOMO-LUMO Energies HOMO energies   213  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x188  
Internal Coordinates bond lengths bond angles x188x
Products of moments of inertia moments of inertia x205x
Rotational Constants rotational constants x210x
Point Group  210 
Vibrations Vibrational Frequencies vibrations x209x
Vibrational Intensities x203x
Zero-point energies x209x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   166  
Dipole dipole x169x
Quadrupole quadrupole x162x
Polarizability polarizability  143 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1