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

All data (experiment and calculated) in the CCCBDB for CF3CHO (trifluoroacetaldehyde)

INChI
InChI=1S/C2HF3O/c3-2(4,5)1-6/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      
Enthalpy 0K enthalpy of formation      
Energy 0K   241  
Energy 298.15K   7  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   240  
HOMO-LUMO Energies HOMO energies   240  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  240  
Internal Coordinates bond lengths bond angles  240 
Products of moments of inertia moments of inertia  231 
Rotational Constants rotational constants  236 
Point Group  241 
Vibrations Vibrational Frequencies vibrations  236 
Vibrational Intensities  227 
Zero-point energies  236 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   155  
Dipole dipole  155 
Quadrupole quadrupole  155 
Polarizability polarizability  145 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   0  
Conformations   1