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

All data (experiment and calculated) in the CCCBDB for CH3COC6H5 (acetophenone)

Other names
Ethanone, 1-phenyl-; Methyl phenyl ketone; Phenyl methyl ketone; 1-Phenylethanone; Acetylbenzene; Phenylethanone;
INChI
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

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      
Energy 0K   268  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   269  
HOMO-LUMO Energies HOMO energies   256  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  256  
Internal Coordinates bond lengths bond angles  256 
Products of moments of inertia moments of inertia x245x
Rotational Constants rotational constants x252x
Point Group  271 
Vibrations Vibrational Frequencies vibrations  250 
Vibrational Intensities  250 
Zero-point energies  250 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   177  
Dipole dipole x228x
Quadrupole quadrupole  203 
Polarizability polarizability  177 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   2 x