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

All data (experiment and calculated) in the CCCBDB for C5H10O (3-Pentanone)

Other names
3-Pentanone; DEK; Diethyl ketone; Diethylcetone; Dimethylacetone; Ethyl Ketone; Ethyl propionyl; Metacetone; Methacetone; Pentan-3-one; Pentanone-3; Propione; UN 1156;
INChI
InChI=1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3

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   189  
Energy 298.15K   172  
Atomization Enthalpy 298.15K x172x
Atomization Enthalpy 0K  177 
Entropy (298.15K) entropy  172 
Entropy at any temperature   172  
Integrated Heat Capacity integrated heat capacity  171 
Heat Capacity (Cp) Heat capacity x171x
Nuclear Repulsion Energy   192  
HOMO-LUMO Energies HOMO energies   184  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  169  
Internal Coordinates bond lengths bond angles  169 
Products of moments of inertia moments of inertia  185 
Rotational Constants rotational constants  189 
Point Group  190 
Vibrations Vibrational Frequencies vibrations  161 
Vibrational Intensities  120 
Zero-point energies  161 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   151  
Dipole dipole  153 
Quadrupole quadrupole  96 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   4  
Conformations   2 x