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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   200  
Energy 298.15K   173  
Atomization Enthalpy 298.15K x172x
Atomization Enthalpy 0K  177 
Entropy (298.15K) entropy  171 
Entropy at any temperature   171  
Integrated Heat Capacity integrated heat capacity  171 
Heat Capacity (Cp) Heat capacity x171x
Nuclear Repulsion Energy   203  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  179  
Internal Coordinates bond lengths bond angles  179 
Products of moments of inertia moments of inertia  195 
Rotational Constants rotational constants  200 
Point Group  201 
Vibrations Vibrational Frequencies vibrations  171 
Vibrational Intensities  130 
Zero-point energies  171 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole  159 
Quadrupole quadrupole  100 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   2 x