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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   240  
Energy 298.15K   8  
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   239  
HOMO-LUMO Energies HOMO energies   239  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  239  
Internal Coordinates bond lengths bond angles  239 
Products of moments of inertia moments of inertia  229 
Rotational Constants rotational constants  235 
Point Group  240 
Vibrations Vibrational Frequencies vibrations  234 
Vibrational Intensities  225 
Zero-point energies  234 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   150  
Dipole dipole  150 
Quadrupole quadrupole  147 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   25  
Diagnostics   0  
Conformations   1