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

All data (experiment and calculated) in the CCCBDB for ClF3 (Chlorine trifluoride)

Other names
Chlorine fluoride; Chlorine fluoride (ClF3); Chlorine trifluoride; Chlorotrifluoride; Trifluorure de chlore; UN 1749;
INChI
InChI=1/ClF3/c2-1(3)4

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   258  
Energy 298.15K   218  
Atomization Enthalpy 298.15K x209x
Atomization Enthalpy 0K x218x
Entropy (298.15K) entropy x201x
Entropy at any temperature   201  
Integrated Heat Capacity integrated heat capacity x201x
Heat Capacity (Cp) Heat capacity x201x
Nuclear Repulsion Energy   229  
HOMO-LUMO Energies HOMO energies   217  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x209  
Internal Coordinates bond lengths bond angles x209x
Products of moments of inertia moments of inertia x214x
Rotational Constants rotational constants x221x
Point Group  222 
Vibrations Vibrational Frequencies vibrations x216x
Vibrational Intensities  207 
Zero-point energies x216x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   163  
Dipole dipole x166x
Quadrupole quadrupole  160 
Polarizability polarizability  142 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   2 x