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

All data (experiment and calculated) in the CCCBDB for CF3CN (Acetonitrile, trifluoro-)

Other names
Acetonitrile, trifluoro-; Cyanotrifluoromethane; Trifluoroacetonitrile; 2,2,2-trifluoroacetonitrile;
INChI
InChI=1/C2F3N/c3-2(4,5)1-6

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   204  
Energy 298.15K   183  
Atomization Enthalpy 298.15K x177x
Atomization Enthalpy 0K x175x
Entropy (298.15K) entropy x166x
Entropy at any temperature   166  
Integrated Heat Capacity integrated heat capacity x166x
Heat Capacity (Cp) Heat capacity x166x
Nuclear Repulsion Energy   187  
HOMO-LUMO Energies HOMO energies   177  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x158  
Internal Coordinates bond lengths bond angles x158x
Products of moments of inertia moments of inertia x179x
Rotational Constants rotational constants x184x
Point Group  184 
Vibrations Vibrational Frequencies vibrations x181x
Vibrational Intensities  180 
Zero-point energies x181x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   153  
Dipole dipole x157x
Quadrupole quadrupole  151 
Polarizability polarizability  135 
Other results Spin   9  
Number of basis functions   4  
Diagnostics   3  
Conformations   1