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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   237  
Energy 298.15K   215  
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   206  
HOMO-LUMO Energies HOMO energies   193  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x187  
Internal Coordinates bond lengths bond angles x187x
Products of moments of inertia moments of inertia x194x
Rotational Constants rotational constants x198x
Point Group  199 
Vibrations Vibrational Frequencies vibrations x195x
Vibrational Intensities  186 
Zero-point energies x195x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   153  
Dipole dipole x151x
Quadrupole quadrupole  147 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   5  
Conformations   2 x