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

All data (experiment and calculated) in the CCCBDB for C5H10O (2-Pentanone)

Other names
2-Pentanone; Ethyl acetone; Methyl n-propyl ketone; Methyl propyl ketone; Metylopropyloketon; MPK; n-C3H7COCH3; Pentan-2-one; Propyl methyl ketone; UN 1249; pentan-2-one;
INChI
InChI=1/C5H10O/c1-3-4-5(2)6/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   125  
Energy 298.15K   111  
Atomization Enthalpy 298.15K x112x
Atomization Enthalpy 0K  113 
Entropy (298.15K) entropy  105 
Entropy at any temperature   105  
Integrated Heat Capacity integrated heat capacity  104 
Heat Capacity (Cp) Heat capacity x104x
Nuclear Repulsion Energy   120  
HOMO-LUMO Energies HOMO energies   110  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  107  
Internal Coordinates bond lengths bond angles  107 
Products of moments of inertia moments of inertia  111 
Rotational Constants rotational constants  115 
Point Group  119 
Vibrations Vibrational Frequencies vibrations  113 
Vibrational Intensities  112 
Zero-point energies  113 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   106  
Dipole dipole  106 
Quadrupole quadrupole  103 
Polarizability polarizability  90 
Other results Spin   0  
Number of basis functions   19  
Diagnostics   1  
Conformations   2 x