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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   205  
Energy 298.15K   10  
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   201  
HOMO-LUMO Energies HOMO energies   197  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  197  
Internal Coordinates bond lengths bond angles  197 
Products of moments of inertia moments of inertia  190 
Rotational Constants rotational constants  197 
Point Group  202 
Vibrations Vibrational Frequencies vibrations  196 
Vibrational Intensities  196 
Zero-point energies  196 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   128  
Dipole dipole  127 
Quadrupole quadrupole  125 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   0  
Conformations   1