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

All data (experiment and calculated) in the CCCBDB for C5H8O2 (Acetylacetone)

Other names
2,4-Pentanedione; Acetoacetone; Diacetylmethane; Pentane-2,4-dione; 2-Propanone, acetyl-; 2,4-Dioxopentane; 2,4-Pentadione; Acetone, acetyl-; ACAC; Pentanedione; Pentanedione-2,4; Acetyl 2-propanone; UN 2310; pentan-2,4-dione; 2,4-Pentandione;
INChI
InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3

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   196  
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   191  
HOMO-LUMO Energies HOMO energies   187  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  187  
Internal Coordinates bond lengths bond angles  187 
Products of moments of inertia moments of inertia  182 
Rotational Constants rotational constants  187 
Point Group  192 
Vibrations Vibrational Frequencies vibrations  187 
Vibrational Intensities  187 
Zero-point energies  187 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   123  
Dipole dipole  123 
Quadrupole quadrupole  123 
Polarizability polarizability  124 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   0  
Conformations   1